4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid

C31H30BrN7O3 — CID 66870435

IUPAC4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid
SMILESCCCc1cc(C(=O)NC(CC(=O)O)Cc2ccccc2Br)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H30BrN7O3/c1-2-7-24-18-28(31(42)33-23(17-29(40)41)16-22-8-3-6-11-27(22)32)36-39(24)19-20-12-14-21(15-13-20)25-9-4-5-10-26(25)30-34-37-38-35-30/h3-6,8-15,18,23H,2,7,16-17,19H2,1H3,(H,33,42)(H,40,41)(H,34,35,37,38)
InChIKeyCWBYTORCIHIJLI-UHFFFAOYSA-N
MW628.53 g/mol
LogP5.31
Rot. Bonds12

About 4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid

4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid (PubChem CID 66870435) has the molecular formula C31H30BrN7O3 and a molecular weight of 628.53 g/mol. Its IUPAC name is 4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid
PubChem CID66870435
Molecular FormulaC31H30BrN7O3
Molecular Weight628.53 g/mol
Exact Mass627.16
IUPAC Name4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid
SMILESCCCc1cc(C(=O)NC(CC(=O)O)Cc2ccccc2Br)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H30BrN7O3/c1-2-7-24-18-28(31(42)33-23(17-29(40)41)16-22-8-3-6-11-27(22)32)36-39(24)19-20-12-14-21(15-13-20)25-9-4-5-10-26(25)30-34-37-38-35-30/h3-6,8-15,18,23H,2,7,16-17,19H2,1H3,(H,33,42)(H,40,41)(H,34,35,37,38)
InChIKeyCWBYTORCIHIJLI-UHFFFAOYSA-N
XLogP5.31
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.53
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate
CID 66757492
5-butyl-N-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799528
butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate
CID 66757972
ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate
CID 19799547
N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799553
(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid
CID 66758550
5-butyl-N-(2-methoxyethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799521
3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66900406
(3S)-5-oxo-5-[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazol-3-yl]-3-[[2-(trifluoromethyl)phenyl]methyl]pentanoic acid
CID 58102902
4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid
CID 67390859
4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid
CID 53262593
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 14987360

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid (CID 66870435) is 4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid is CCCc1cc(C(=O)NC(CC(=O)O)Cc2ccccc2Br)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid?
The InChIKey is CWBYTORCIHIJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN7O3/c1-2-7-24-18-28(31(42)33-23(17-29(40)41)16-22-8-3-6-11-27(22)32)36-39(24)19-20-12-14-21(15-13-20)25-9-4-5-10-26(25)30-34-37-38-35-30/h3-6,8-15,18,23H,2,7,16-17,19H2,1H3,(H,33,42)(H,40,41)(H,34,35,37,38).
What are the key properties of 4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid?
4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid has a molecular weight of 628.53 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 66870435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).