tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid

C82H103F2N13O10 — CID 161379028

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cc(-c2ccccc2)n[nH]1)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cc(-c2ccccc2)n[nH]1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.O=C(O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C38H51FN6O5.C34H44FN5O3.C10H8N2O2/c1-25(43(8)36(49)50-38(5,6)7)33(46)40-32(37(2,3)4)35(48)45-21-12-15-29(45)24-44(22-20-26-16-18-28(39)19-17-26)34(47)31-23-30(41-42-31)27-13-10-9-11-14-27;1-6-23(2)31(41)36-30(34(3,4)5)33(43)40-19-10-13-27(40)22-39(20-18-24-14-16-26(35)17-15-24)32(42)29-21-28(37-38-29)25-11-8-7-9-12-25;13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h9-11,13-14,16-19,23,25,29,32H,12,15,20-22,24H2,1-8H3,(H,40,46)(H,41,42);7-9,11-12,14-17,21,23,27,30H,6,10,13,18-20,22H2,1-5H3,(H,36,41)(H,37,38);1-6H,(H,11,12)(H,13,14)/t25-,29-,32+;23-,27+,30-;/m01./s1
InChIKeyVRLXJCLEQJUYPB-UTGFFUHYSA-N
MW1468.80 g/mol
LogP12.92
Rot. Bonds24

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 161379028) has the molecular formula C82H103F2N13O10 and a molecular weight of 1468.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid
PubChem CID161379028
Molecular FormulaC82H103F2N13O10
Molecular Weight1468.80 g/mol
Exact Mass1467.79
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cc(-c2ccccc2)n[nH]1)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cc(-c2ccccc2)n[nH]1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.O=C(O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C38H51FN6O5.C34H44FN5O3.C10H8N2O2/c1-25(43(8)36(49)50-38(5,6)7)33(46)40-32(37(2,3)4)35(48)45-21-12-15-29(45)24-44(22-20-26-16-18-28(39)19-17-26)34(47)31-23-30(41-42-31)27-13-10-9-11-14-27;1-6-23(2)31(41)36-30(34(3,4)5)33(43)40-19-10-13-27(40)22-39(20-18-24-14-16-26(35)17-15-24)32(42)29-21-28(37-38-29)25-11-8-7-9-12-25;13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h9-11,13-14,16-19,23,25,29,32H,12,15,20-22,24H2,1-8H3,(H,40,46)(H,41,42);7-9,11-12,14-17,21,23,27,30H,6,10,13,18-20,22H2,1-5H3,(H,36,41)(H,37,38);1-6H,(H,11,12)(H,13,14)/t25-,29-,32+;23-,27+,30-;/m01./s1
InChIKeyVRLXJCLEQJUYPB-UTGFFUHYSA-N
XLogP12.92
TPSA292.32 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001468.80
LogP ≤ 512.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

CID 157477256
CID 157477256
2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid
CID 157363258
CID 158559805
CID 158559805
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetic acid
CID 158819147
1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 158872495
CID 159125772
CID 159125772
CID 159896945
CID 159896945
tert-butyl (2S)-2-[3-[4-[4-[5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methoxy N-[(1R)-2-[(2S)-2-[3-[4-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
CID 160437913
N-benzyl-N-ethyl-3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carboxamide;N-benzyl-3-(5-fluoro-2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide;N-benzyl-3-(5-fluoro-2-hydroxyphenyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide;N,N-dibenzyl-3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carboxamide;1-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]pentan-1-one;1-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenylbutan-1-one;methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate
CID 161392107

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid (CID 161379028) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cc(-c2ccccc2)n[nH]1)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cc(-c2ccccc2)n[nH]1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.O=C(O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is VRLXJCLEQJUYPB-UTGFFUHYSA-N. The full InChI is InChI=1S/C38H51FN6O5.C34H44FN5O3.C10H8N2O2/c1-25(43(8)36(49)50-38(5,6)7)33(46)40-32(37(2,3)4)35(48)45-21-12-15-29(45)24-44(22-20-26-16-18-28(39)19-17-26)34(47)31-23-30(41-42-31)27-13-10-9-11-14-27;1-6-23(2)31(41)36-30(34(3,4)5)33(43)40-19-10-13-27(40)22-39(20-18-24-14-16-26(35)17-15-24)32(42)29-21-28(37-38-29)25-11-8-7-9-12-25;13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h9-11,13-14,16-19,23,25,29,32H,12,15,20-22,24H2,1-8H3,(H,40,46)(H,41,42);7-9,11-12,14-17,21,23,27,30H,6,10,13,18-20,22H2,1-5H3,(H,36,41)(H,37,38);1-6H,(H,11,12)(H,13,14)/t25-,29-,32+;23-,27+,30-;/m01./s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid?
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 1468.80 g/mol, XLogP of 12.92, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;3-phenyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 161379028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).