3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid

C28H23Cl3N6O2 — CID 10325927

IUPAC3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid
SMILESCCCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H23Cl3N6O2/c1-2-3-8-24-21(25(28(38)39)37(34-24)26-22(30)14-18(29)15-23(26)31)13-16-9-11-17(12-10-16)19-6-4-5-7-20(19)27-32-35-36-33-27/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,38,39)(H,32,33,35,36)
InChIKeyRJLFDNUPQRZLGJ-UHFFFAOYSA-N
MW581.89 g/mol
LogP7.31
Rot. Bonds9

About 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid

3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid (PubChem CID 10325927) has the molecular formula C28H23Cl3N6O2 and a molecular weight of 581.89 g/mol. Its IUPAC name is 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid
PubChem CID10325927
Molecular FormulaC28H23Cl3N6O2
Molecular Weight581.89 g/mol
Exact Mass580.09
IUPAC Name3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid
SMILESCCCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H23Cl3N6O2/c1-2-3-8-24-21(25(28(38)39)37(34-24)26-22(30)14-18(29)15-23(26)31)13-16-9-11-17(12-10-16)19-6-4-5-7-20(19)27-32-35-36-33-27/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,38,39)(H,32,33,35,36)
InChIKeyRJLFDNUPQRZLGJ-UHFFFAOYSA-N
XLogP7.31
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.89
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,6-Dichlorophenyl)-4-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-3-propyl-1H-pyrazole-5-carboxylic acid
CID 10369813
5-Butyl-2-(2-chloro-phenyl)-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2H-pyrazole-3-carboxylic acid
CID 14971698
3-butyl-1-(2,4-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971702
3-butyl-1-(2,6-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971704
3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 14971706
5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
CID 14971714
2-Benzyl-5-butyl-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2H-pyrazole-3-carboxylic acid
CID 14971715
5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 14971717
3-butyl-1-(2,3-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971701
3-butyl-1-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971705
3-butyl-1-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971710
3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971716

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid (CID 10325927) is 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid is CCCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid?
The InChIKey is RJLFDNUPQRZLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N6O2/c1-2-3-8-24-21(25(28(38)39)37(34-24)26-22(30)14-18(29)15-23(26)31)13-16-9-11-17(12-10-16)19-6-4-5-7-20(19)27-32-35-36-33-27/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,38,39)(H,32,33,35,36).
What are the key properties of 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid?
3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid has a molecular weight of 581.89 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,4,6-trichlorophenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 10325927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).