3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid

C15H16Cl2N2O2 — CID 2735666

IUPAC3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C15H16Cl2N2O2/c1-15(2,3)13-7-12(14(20)21)19(18-13)8-9-4-5-10(16)6-11(9)17/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyVQNZMDMWUNBVGO-UHFFFAOYSA-N
MW327.21 g/mol
LogP4.23
Rot. Bonds3

About 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid

3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 2735666) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID2735666
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C15H16Cl2N2O2/c1-15(2,3)13-7-12(14(20)21)19(18-13)8-9-4-5-10(16)6-11(9)17/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyVQNZMDMWUNBVGO-UHFFFAOYSA-N
XLogP4.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Lonidamine
CID 39562
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
5-(2-chlorophenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477254
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
Ethyl 1-(4-chlorobenzyl)-3-methyl-1H-pyrazole-5-carboxylate
CID 2746532
1-Methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 7537625
1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic Acid
CID 1249318
5-(4-chlorophenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477229
5-(2'',4''-Dichloro-biphenyl-4-yl)-1-ethyl-1H-pyrazole-3-carboxylic acid
CID 44311410
1-Benzyl-5-(2'',4''-dichloro-biphenyl-4-yl)-1H-pyrazole-3-carboxylic acid
CID 44311425
1-Carboxymethyl-5-(2'',4''-dichloro-biphenyl-4-yl)-1H-pyrazole-3-carboxylic acid
CID 44311466
5-[4-(2,4-Dichlorophenyl)phenyl]-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 44311478

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid (CID 2735666) is 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid is CC(C)(C)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is VQNZMDMWUNBVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c1-15(2,3)13-7-12(14(20)21)19(18-13)8-9-4-5-10(16)6-11(9)17/h4-7H,8H2,1-3H3,(H,20,21).
What are the key properties of 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid?
3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 327.21 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 2735666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).