(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid

C15H17ClN2O5 — CID 95657577

IUPAC(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cc(Cl)ccc2OC)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C15H17ClN2O5/c1-4-23-13(19)10-8-15(2,14(20)21)18(17-10)11-7-9(16)5-6-12(11)22-3/h5-7H,4,8H2,1-3H3,(H,20,21)/t15-/m1/s1
InChIKeyWPIMFYGGGDGQHC-OAHLLOKOSA-N
MW340.76 g/mol
LogP2.32
Rot. Bonds5

About (3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid

(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid (PubChem CID 95657577) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is (3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
PubChem CID95657577
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Name(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cc(Cl)ccc2OC)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C15H17ClN2O5/c1-4-23-13(19)10-8-15(2,14(20)21)18(17-10)11-7-9(16)5-6-12(11)22-3/h5-7H,4,8H2,1-3H3,(H,20,21)/t15-/m1/s1
InChIKeyWPIMFYGGGDGQHC-OAHLLOKOSA-N
XLogP2.32
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657564
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
(3R)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657463
(3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657464
(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-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657641
ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate
CID 117009999
ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
CID 129199172
2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 75358014
ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7258888

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid?
The IUPAC name of (3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid (CID 95657577) is (3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for (3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid is CCOC(=O)C1=NN(c2cc(Cl)ccc2OC)[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid?
The InChIKey is WPIMFYGGGDGQHC-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17ClN2O5/c1-4-23-13(19)10-8-15(2,14(20)21)18(17-10)11-7-9(16)5-6-12(11)22-3/h5-7H,4,8H2,1-3H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid?
(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid has a molecular weight of 340.76 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 95657577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).