3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid

C12H14N2O2 — CID 82072113

IUPAC3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid
SMILESCC1=NNC(c2ccc(C)cc2)C1C(=O)O
InChIInChI=1S/C12H14N2O2/c1-7-3-5-9(6-4-7)11-10(12(15)16)8(2)13-14-11/h3-6,10-11,14H,1-2H3,(H,15,16)
InChIKeyXIIVPFYAFBBPJF-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.72
Rot. Bonds2

About 3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid

3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid (PubChem CID 82072113) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid
PubChem CID82072113
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid
SMILESCC1=NNC(c2ccc(C)cc2)C1C(=O)O
InChIInChI=1S/C12H14N2O2/c1-7-3-5-9(6-4-7)11-10(12(15)16)8(2)13-14-11/h3-6,10-11,14H,1-2H3,(H,15,16)
InChIKeyXIIVPFYAFBBPJF-UHFFFAOYSA-N
XLogP1.72
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 11837459
5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2802161
2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19100057
carbonic acid;1,4-xylene
CID 89415214
2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid
CID 96609094
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
2-fluoro-2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 72755670
3-methyl-4-(4-methylphenyl)-1,4-dihydropyrazol-5-one
CID 604685
3-(4-methylphenyl)oxirane-2-carboxylic acid
CID 15225103
(2S,4S)-2-methyl-4-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 98041254
dimethyl 6-methyl-4-(4-methylphenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57121358
(3R,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 7145905

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid (CID 82072113) is 3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid is CC1=NNC(c2ccc(C)cc2)C1C(=O)O.
What is the InChIKey of 3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid?
The InChIKey is XIIVPFYAFBBPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7-3-5-9(6-4-7)11-10(12(15)16)8(2)13-14-11/h3-6,10-11,14H,1-2H3,(H,15,16).
What are the key properties of 3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid?
3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82072113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).