1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid

C14H15ClN2O2 — CID 22831922

IUPAC1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCc1c(C(C)C)nn(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C14H15ClN2O2/c1-8(2)12-9(3)13(14(18)19)17(16-12)11-6-4-10(15)5-7-11/h4-8H,1-3H3,(H,18,19)
InChIKeyNONNEXXYWVOERT-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.66
Rot. Bonds3

About 1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid

1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 22831922) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID22831922
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCc1c(C(C)C)nn(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C14H15ClN2O2/c1-8(2)12-9(3)13(14(18)19)17(16-12)11-6-4-10(15)5-7-11/h4-8H,1-3H3,(H,18,19)
InChIKeyNONNEXXYWVOERT-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid (CID 22831922) is 1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid is Cc1c(C(C)C)nn(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is NONNEXXYWVOERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-8(2)12-9(3)13(14(18)19)17(16-12)11-6-4-10(15)5-7-11/h4-8H,1-3H3,(H,18,19).
What are the key properties of 1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid?
1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-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-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 22831922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).