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

C28H23F3N6O2 — CID 14971717

IUPAC3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H23F3N6O2/c1-2-7-23-21(25(27(38)39)37(34-23)24-11-6-5-10-22(24)28(29,30)31)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)26-32-35-36-33-26/h3-6,8-15H,2,7,16H2,1H3,(H,38,39)(H,32,33,35,36)
InChIKeyNWCIZNDLMJREGQ-UHFFFAOYSA-N
MW532.53 g/mol
LogP5.98
Rot. Bonds8

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

3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 14971717) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID14971717
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC Name3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H23F3N6O2/c1-2-7-23-21(25(27(38)39)37(34-23)24-11-6-5-10-22(24)28(29,30)31)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)26-32-35-36-33-26/h3-6,8-15H,2,7,16H2,1H3,(H,38,39)(H,32,33,35,36)
InChIKeyNWCIZNDLMJREGQ-UHFFFAOYSA-N
XLogP5.98
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.98
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
3-butyl-1-(4-methoxyphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971708
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
1-[2,4,6-Trichlorophenyl]-3-butyl-4-[[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 10325927
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

Frequently Asked Questions

What is the IUPAC name of 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid (CID 14971717) is 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid is CCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is NWCIZNDLMJREGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-2-7-23-21(25(27(38)39)37(34-23)24-11-6-5-10-22(24)28(29,30)31)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)26-32-35-36-33-26/h3-6,8-15H,2,7,16H2,1H3,(H,38,39)(H,32,33,35,36).
What are the key properties of 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 532.53 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 14971717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).