(3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid

C15H18N2O4 — CID 95657464

IUPAC(3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@](C)(C(=O)O)C1
InChIInChI=1S/C15H18N2O4/c1-4-21-13(18)12-9-15(3,14(19)20)17(16-12)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyJGNOKNJYYMCEKE-HNNXBMFYSA-N
MW290.32 g/mol
LogP1.97
Rot. Bonds4

About (3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid

(3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid (PubChem CID 95657464) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
PubChem CID95657464
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@](C)(C(=O)O)C1
InChIInChI=1S/C15H18N2O4/c1-4-21-13(18)12-9-15(3,14(19)20)17(16-12)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyJGNOKNJYYMCEKE-HNNXBMFYSA-N
XLogP1.97
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657463
(3R)-5-ethoxycarbonyl-2-(4-ethoxyphenyl)-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657657
(3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657641
(3R)-5-ethoxycarbonyl-3-methyl-2-(2-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657465
2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 75358067
(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657564
(3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid
CID 95657682
(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657577
(3R)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-5-nitrophenyl)-4H-pyrazole-3-carboxylic acid
CID 95657575
4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
CID 15834353
ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate
CID 163141993
ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate
CID 40922583

Frequently Asked Questions

What is the IUPAC name of (3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid?
The IUPAC name of (3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid (CID 95657464) is (3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for (3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for (3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid is CCOC(=O)C1=NN(c2ccc(C)cc2)[C@](C)(C(=O)O)C1.
What is the InChIKey of (3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid?
The InChIKey is JGNOKNJYYMCEKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-4-21-13(18)12-9-15(3,14(19)20)17(16-12)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid?
(3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 95657464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).