methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate

C37H31ClN10O5 — CID 166352787

IUPACmethyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](n2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)CN1C(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C37H31ClN10O5/c1-21-14-22(2)47-34(40-21)28(18-39-47)35(49)41-25-11-9-23(10-12-25)30-20-46(44-42-30)27-16-32(37(51)52-3)45(19-27)36(50)29-17-31(33-8-5-13-53-33)48(43-29)26-7-4-6-24(38)15-26/h4-15,17-18,20,27,32H,16,19H2,1-3H3,(H,41,49)/t27-,32-/m1/s1
InChIKeyZDXGYVUDMANHSH-WXGMZPBLSA-N
MW731.17 g/mol
LogP5.58
Rot. Bonds8

About methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate

methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate (PubChem CID 166352787) has the molecular formula C37H31ClN10O5 and a molecular weight of 731.17 g/mol. Its IUPAC name is methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate
PubChem CID166352787
Molecular FormulaC37H31ClN10O5
Molecular Weight731.17 g/mol
Exact Mass730.22
IUPAC Namemethyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](n2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)CN1C(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C37H31ClN10O5/c1-21-14-22(2)47-34(40-21)28(18-39-47)35(49)41-25-11-9-23(10-12-25)30-20-46(44-42-30)27-16-32(37(51)52-3)45(19-27)36(50)29-17-31(33-8-5-13-53-33)48(43-29)26-7-4-6-24(38)15-26/h4-15,17-18,20,27,32H,16,19H2,1-3H3,(H,41,49)/t27-,32-/m1/s1
InChIKeyZDXGYVUDMANHSH-WXGMZPBLSA-N
XLogP5.58
TPSA167.57 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.17
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166354262
N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167846428
N-[4-(3-methoxyphenyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 53316074
N-[4-chloro-3-(methylcarbamoyl)phenyl]-1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxamide
CID 55991120
N-[4-[1-[1-[3-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylcarbamoyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166344543
N-(3-acetamidophenyl)-1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxamide
CID 55514182
1-(3-chlorophenyl)-N-(4,5-dimethoxy-2-methylphenyl)-5-(furan-2-yl)pyrazole-3-carboxamide
CID 55514272
[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38602656
5,7-dimethyl-N-[4-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155968417
methyl N-[4-[[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate
CID 55845539
[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 86877598
N-[4-[1-[[4-[2-(5-bromo-2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166354331

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate (CID 166352787) is methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](n2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)CN1C(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate?
The InChIKey is ZDXGYVUDMANHSH-WXGMZPBLSA-N. The full InChI is InChI=1S/C37H31ClN10O5/c1-21-14-22(2)47-34(40-21)28(18-39-47)35(49)41-25-11-9-23(10-12-25)30-20-46(44-42-30)27-16-32(37(51)52-3)45(19-27)36(50)29-17-31(33-8-5-13-53-33)48(43-29)26-7-4-6-24(38)15-26/h4-15,17-18,20,27,32H,16,19H2,1-3H3,(H,41,49)/t27-,32-/m1/s1.
What are the key properties of methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate?
methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate has a molecular weight of 731.17 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-4-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166352787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).