5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid

C14H16N2O2 — CID 153313379

IUPAC5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1-c1cccc(C(C)C)c1
InChIInChI=1S/C14H16N2O2/c1-8(2)10-5-4-6-11(7-10)12-9(3)15-16-13(12)14(17)18/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyXRYSSABAQMJQAV-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.21
Rot. Bonds3

About 5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid

5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 153313379) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid
PubChem CID153313379
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1-c1cccc(C(C)C)c1
InChIInChI=1S/C14H16N2O2/c1-8(2)10-5-4-6-11(7-10)12-9(3)15-16-13(12)14(17)18/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyXRYSSABAQMJQAV-UHFFFAOYSA-N
XLogP3.21
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Indazole-3-carboxylic acid
CID 78250
Pyrazole-5-carboxylic acid, 3-phenyl-
CID 121025
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CID 646303
5-phenethyl-1H-pyrazole-3-carboxylic Acid
CID 11830866
3-benzyl-1H-pyrazole-5-carboxylic acid
CID 11041813
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
3-(4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 738819
3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 818267
3-(4-Fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 940540
5-(4-nitrophenyl)-1H-pyrazole-3-carboxylic acid
CID 2771349
5-(2,4-Dimethylphenyl)-1H-pyrazole-3-carboxylic acid
CID 4274816
3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 4598704

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid (CID 153313379) is 5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1-c1cccc(C(C)C)c1.
What is the InChIKey of 5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is XRYSSABAQMJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-8(2)10-5-4-6-11(7-10)12-9(3)15-16-13(12)14(17)18/h4-8H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid?
5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(3-propan-2-ylphenyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 153313379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).