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

C14H14Cl2N2O4 — CID 95657564

IUPAC(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cc(Cl)ccc2Cl)[C@](C)(C(=O)O)C1
InChIInChI=1S/C14H14Cl2N2O4/c1-3-22-12(19)10-7-14(2,13(20)21)18(17-10)11-6-8(15)4-5-9(11)16/h4-6H,3,7H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyNMZDGYNCRXOXKO-AWEZNQCLSA-N
MW345.18 g/mol
LogP2.97
Rot. Bonds4

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

(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid (PubChem CID 95657564) has the molecular formula C14H14Cl2N2O4 and a molecular weight of 345.18 g/mol. Its IUPAC name is (3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
PubChem CID95657564
Molecular FormulaC14H14Cl2N2O4
Molecular Weight345.18 g/mol
Exact Mass344.03
IUPAC Name(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cc(Cl)ccc2Cl)[C@](C)(C(=O)O)C1
InChIInChI=1S/C14H14Cl2N2O4/c1-3-22-12(19)10-7-14(2,13(20)21)18(17-10)11-6-8(15)4-5-9(11)16/h4-6H,3,7H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyNMZDGYNCRXOXKO-AWEZNQCLSA-N
XLogP2.97
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657577
2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 75358067
(3R)-5-ethoxycarbonyl-3-methyl-2-(2-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657465
(3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657464
(3R)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657463
(3R)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-5-nitrophenyl)-4H-pyrazole-3-carboxylic acid
CID 95657575
(3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid
CID 95657682
(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
2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 75358014
ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
CID 129199172
bis(carbon dioxide);ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl 1-(2,4-dichlorophenyl)-5-ethyl-5-methyl-4H-pyrazole-3-carboxylate;2-methylbut-1-ene
CID 172965006

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid?
The IUPAC name of (3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid (CID 95657564) is (3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for (3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid is CCOC(=O)C1=NN(c2cc(Cl)ccc2Cl)[C@](C)(C(=O)O)C1.
What is the InChIKey of (3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid?
The InChIKey is NMZDGYNCRXOXKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14Cl2N2O4/c1-3-22-12(19)10-7-14(2,13(20)21)18(17-10)11-6-8(15)4-5-9(11)16/h4-6H,3,7H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid?
(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid has a molecular weight of 345.18 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 95657564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).