ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate

C32H33N7O3 — CID 19799547

IUPACethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate
SMILESCCCCc1cc(C(=O)NC(C(=O)OCC)c2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H33N7O3/c1-3-5-13-25-20-28(31(40)33-29(32(41)42-4-2)24-11-7-6-8-12-24)36-39(25)21-22-16-18-23(19-17-22)26-14-9-10-15-27(26)30-34-37-38-35-30/h6-12,14-20,29H,3-5,13,21H2,1-2H3,(H,33,40)(H,34,35,37,38)
InChIKeyCYBUBIFDJFVJBV-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.16
Rot. Bonds12

About ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate

ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate (PubChem CID 19799547) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate
PubChem CID19799547
Molecular FormulaC32H33N7O3
Molecular Weight563.66 g/mol
Exact Mass563.26
IUPAC Nameethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate
SMILESCCCCc1cc(C(=O)NC(C(=O)OCC)c2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H33N7O3/c1-3-5-13-25-20-28(31(40)33-29(32(41)42-4-2)24-11-7-6-8-12-24)36-39(25)21-22-16-18-23(19-17-22)26-14-9-10-15-27(26)30-34-37-38-35-30/h6-12,14-20,29H,3-5,13,21H2,1-2H3,(H,33,40)(H,34,35,37,38)
InChIKeyCYBUBIFDJFVJBV-UHFFFAOYSA-N
XLogP5.16
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

5-butyl-N-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799528
N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799553
5-butyl-N-(2-methoxyethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799521
4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid
CID 66870435
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
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
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
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
6-butyl-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridine-3-carboxylic acid
CID 67791580
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 19799551
2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid
CID 68642037

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate?
The IUPAC name of ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate (CID 19799547) is ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate is CCCCc1cc(C(=O)NC(C(=O)OCC)c2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate?
The InChIKey is CYBUBIFDJFVJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3/c1-3-5-13-25-20-28(31(40)33-29(32(41)42-4-2)24-11-7-6-8-12-24)36-39(25)21-22-16-18-23(19-17-22)26-14-9-10-15-27(26)30-34-37-38-35-30/h6-12,14-20,29H,3-5,13,21H2,1-2H3,(H,33,40)(H,34,35,37,38).
What are the key properties of ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate?
ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate has a molecular weight of 563.66 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 19799547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).