3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid

C28H26N6O2 — CID 14971697

IUPAC3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(-c2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H26N6O2/c1-2-3-13-25-24(26(28(35)36)34(31-25)21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)27-29-32-33-30-27/h4-12,14-17H,2-3,13,18H2,1H3,(H,35,36)(H,29,30,32,33)
InChIKeyXVYBSTMVIVLXAO-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.35
Rot. Bonds9

About 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid

3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (PubChem CID 14971697) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
PubChem CID14971697
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(-c2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H26N6O2/c1-2-3-13-25-24(26(28(35)36)34(31-25)21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)27-29-32-33-30-27/h4-12,14-17H,2-3,13,18H2,1H3,(H,35,36)(H,29,30,32,33)
InChIKeyXVYBSTMVIVLXAO-UHFFFAOYSA-N
XLogP5.35
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (CID 14971697) is 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is CCCCc1nn(-c2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is XVYBSTMVIVLXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-2-3-13-25-24(26(28(35)36)34(31-25)21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)27-29-32-33-30-27/h4-12,14-17H,2-3,13,18H2,1H3,(H,35,36)(H,29,30,32,33).
What are the key properties of 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 478.56 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 14971697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).