2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid

C14H16N2O2 — CID 162677620

IUPAC2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid
SMILESCc1cc(-c2cnn(C(C)C)c2)ccc1C(=O)O
InChIInChI=1S/C14H16N2O2/c1-9(2)16-8-12(7-15-16)11-4-5-13(14(17)18)10(3)6-11/h4-9H,1-3H3,(H,17,18)
InChIKeyTVYAPHVPNVAMEX-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.14
Rot. Bonds3

About 2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid

2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid (PubChem CID 162677620) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid
PubChem CID162677620
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid
SMILESCc1cc(-c2cnn(C(C)C)c2)ccc1C(=O)O
InChIInChI=1S/C14H16N2O2/c1-9(2)16-8-12(7-15-16)11-4-5-13(14(17)18)10(3)6-11/h4-9H,1-3H3,(H,17,18)
InChIKeyTVYAPHVPNVAMEX-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid
CID 171392245
6-(1-propan-2-ylpyrazol-4-yl)naphthalene-2-carboxylic acid
CID 172868751
4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane
CID 144663303
2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)benzoic acid
CID 171364605
2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
CID 123556870
methyl 1-methyl-6-(1-propan-2-ylpyrazol-4-yl)indole-3-carboxylate
CID 171476984
3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 116864179
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
6-methyl-2-(1-propan-2-ylpyrazol-4-yl)oxypyridine-3-carboxylic acid
CID 116804006
4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid
CID 22338794
1-propan-2-yl-6-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 177122967
8-(1-propan-2-ylpyrazol-4-yl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406961

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid?
The IUPAC name of 2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid (CID 162677620) is 2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid is Cc1cc(-c2cnn(C(C)C)c2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid?
The InChIKey is TVYAPHVPNVAMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9(2)16-8-12(7-15-16)11-4-5-13(14(17)18)10(3)6-11/h4-9H,1-3H3,(H,17,18).
What are the key properties of 2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid?
2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 162677620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).