2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid

C30H29ClN4O5 — CID 90428293

IUPAC2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1c(NC(=O)OC(C)c2ccccc2Cl)c(-c2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc2)nn1C
InChIInChI=1S/C30H29ClN4O5/c1-18-26(33-30(39)40-19(2)23-11-7-8-12-24(23)31)27(34-35(18)3)21-13-15-22(16-14-21)28(36)32-25(29(37)38)17-20-9-5-4-6-10-20/h4-16,19,25H,17H2,1-3H3,(H,32,36)(H,33,39)(H,37,38)
InChIKeyLVEDPQCDOLKVDX-UHFFFAOYSA-N
MW561.04 g/mol
LogP5.78
Rot. Bonds9

About 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 90428293) has the molecular formula C30H29ClN4O5 and a molecular weight of 561.04 g/mol. Its IUPAC name is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID90428293
Molecular FormulaC30H29ClN4O5
Molecular Weight561.04 g/mol
Exact Mass560.18
IUPAC Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1c(NC(=O)OC(C)c2ccccc2Cl)c(-c2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc2)nn1C
InChIInChI=1S/C30H29ClN4O5/c1-18-26(33-30(39)40-19(2)23-11-7-8-12-24(23)31)27(34-35(18)3)21-13-15-22(16-14-21)28(36)32-25(29(37)38)17-20-9-5-4-6-10-20/h4-16,19,25H,17H2,1-3H3,(H,32,36)(H,33,39)(H,37,38)
InChIKeyLVEDPQCDOLKVDX-UHFFFAOYSA-N
XLogP5.78
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate
CID 141415907
(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426963
2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426965
2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid
CID 90428287
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid
CID 172792984
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 90428450
1-(2-fluorophenyl)ethyl N-(1,5-dimethyl-3-phenylpyrazol-4-yl)carbamate
CID 141415936
2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid
CID 172846929
methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 90426919
[(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 71267041
(2R)-2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 86290743
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 90428623

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid (CID 90428293) is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid is Cc1c(NC(=O)OC(C)c2ccccc2Cl)c(-c2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc2)nn1C.
What is the InChIKey of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LVEDPQCDOLKVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O5/c1-18-26(33-30(39)40-19(2)23-11-7-8-12-24(23)31)27(34-35(18)3)21-13-15-22(16-14-21)28(36)32-25(29(37)38)17-20-9-5-4-6-10-20/h4-16,19,25H,17H2,1-3H3,(H,32,36)(H,33,39)(H,37,38).
What are the key properties of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid?
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 561.04 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90428293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).