(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid

C13H13ClN2O4 — CID 95657417

IUPAC(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)[C@H](C(=O)O)C1
InChIInChI=1S/C13H13ClN2O4/c1-2-20-13(19)10-7-11(12(17)18)16(15-10)9-5-3-4-8(14)6-9/h3-6,11H,2,7H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyYMURMBHZHWGERJ-NSHDSACASA-N
MW296.71 g/mol
LogP1.92
Rot. Bonds4

About (3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid

(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid (PubChem CID 95657417) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is (3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
PubChem CID95657417
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)[C@H](C(=O)O)C1
InChIInChI=1S/C13H13ClN2O4/c1-2-20-13(19)10-7-11(12(17)18)16(15-10)9-5-3-4-8(14)6-9/h3-6,11H,2,7H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyYMURMBHZHWGERJ-NSHDSACASA-N
XLogP1.92
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 95657292
5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 75358007
2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 75358014
ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56507125
ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 14085378
ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508277
ethyl 3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56521876
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl (3R)-2-phenyl-3-(1H-pyrazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95302285
ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
CID 67764413
ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate
CID 124709359

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid?
The IUPAC name of (3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid (CID 95657417) is (3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for (3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid is CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid?
The InChIKey is YMURMBHZHWGERJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-2-20-13(19)10-7-11(12(17)18)16(15-10)9-5-3-4-8(14)6-9/h3-6,11H,2,7H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid?
(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid has a molecular weight of 296.71 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 95657417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).