1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid

C14H15ClN2O2 — CID 28606324

IUPAC1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)O)c2C(C)C)cc1Cl
InChIInChI=1S/C14H15ClN2O2/c1-8(2)13-11(14(18)19)7-16-17(13)10-5-4-9(3)12(15)6-10/h4-8H,1-3H3,(H,18,19)
InChIKeyTWLFCBKIOGCXMC-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.66
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid

1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 28606324) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID28606324
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)O)c2C(C)C)cc1Cl
InChIInChI=1S/C14H15ClN2O2/c1-8(2)13-11(14(18)19)7-16-17(13)10-5-4-9(3)12(15)6-10/h4-8H,1-3H3,(H,18,19)
InChIKeyTWLFCBKIOGCXMC-UHFFFAOYSA-N
XLogP3.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid
CID 79018726
1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazol-4-amine
CID 66424137
5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 81254450
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82361289
1-(2,3-dimethylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82300551
(2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid
CID 122050893
1-(3-chloro-4-methylphenyl)-5-methylpyrazol-4-amine
CID 60866837
2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid
CID 119172518
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110885879
ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235195
1-(3-chloro-4-methylphenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82124199
5-cyclopropyl-1-(3,4-dichlorophenyl)pyrazole-4-carboxylic acid
CID 28606372

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid (CID 28606324) is 1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid is Cc1ccc(-n2ncc(C(=O)O)c2C(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is TWLFCBKIOGCXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-8(2)13-11(14(18)19)7-16-17(13)10-5-4-9(3)12(15)6-10/h4-8H,1-3H3,(H,18,19).
What are the key properties of 1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 278.74 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 28606324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).