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

C27H22Cl2N6O2 — CID 10369813

IUPAC1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
SMILESCCCc1nn(-c2c(Cl)cccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H22Cl2N6O2/c1-2-6-23-20(24(27(36)37)35(32-23)25-21(28)9-5-10-22(25)29)15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)26-30-33-34-31-26/h3-5,7-14H,2,6,15H2,1H3,(H,36,37)(H,30,31,33,34)
InChIKeyAAEJZGVELWMPGK-UHFFFAOYSA-N
MW533.42 g/mol
LogP6.27
Rot. Bonds8

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

1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (PubChem CID 10369813) has the molecular formula C27H22Cl2N6O2 and a molecular weight of 533.42 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
PubChem CID10369813
Molecular FormulaC27H22Cl2N6O2
Molecular Weight533.42 g/mol
Exact Mass532.12
IUPAC Name1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
SMILESCCCc1nn(-c2c(Cl)cccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H22Cl2N6O2/c1-2-6-23-20(24(27(36)37)35(32-23)25-21(28)9-5-10-22(25)29)15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)26-30-33-34-31-26/h3-5,7-14H,2,6,15H2,1H3,(H,36,37)(H,30,31,33,34)
InChIKeyAAEJZGVELWMPGK-UHFFFAOYSA-N
XLogP6.27
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (CID 10369813) is 1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is CCCc1nn(-c2c(Cl)cccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is AAEJZGVELWMPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N6O2/c1-2-6-23-20(24(27(36)37)35(32-23)25-21(28)9-5-10-22(25)29)15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)26-30-33-34-31-26/h3-5,7-14H,2,6,15H2,1H3,(H,36,37)(H,30,31,33,34).
What are the key properties of 1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 533.42 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 10369813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).