(3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C18H25ClN4O3 — CID 120931055

IUPAC(3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCOc1ccc(OC)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C18H24N4O3.ClH/c1-4-25-17-6-5-13(24-3)7-16(17)21-18(23)15-10-19-9-14(15)12-8-20-22(2)11-12;/h5-8,11,14-15,19H,4,9-10H2,1-3H3,(H,21,23);1H/t14-,15+;/m1./s1
InChIKeyRXDVSEMHDSXPPO-LIOBNPLQSA-N
MW380.88 g/mol
LogP2.19
Rot. Bonds6

About (3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120931055) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is (3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120931055
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name(3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCOc1ccc(OC)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C18H24N4O3.ClH/c1-4-25-17-6-5-13(24-3)7-16(17)21-18(23)15-10-19-9-14(15)12-8-20-22(2)11-12;/h5-8,11,14-15,19H,4,9-10H2,1-3H3,(H,21,23);1H/t14-,15+;/m1./s1
InChIKeyRXDVSEMHDSXPPO-LIOBNPLQSA-N
XLogP2.19
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-(5-methoxy-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931057
(3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922496
(3R,4S)-N-(4-ethoxy-2-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926499
(3R,4S)-N-[5-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928611
(3R,4S)-N-(2-methoxy-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917529
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-N-(4-ethoxy-3-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926806
(3R,4S)-N-(5-chloro-2,4-dimethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918124
(3R,4S)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924278
(3R,4S)-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928699
(3R,4S)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917955
(3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919955

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120931055) is (3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CCOc1ccc(OC)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.
What is the InChIKey of (3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is RXDVSEMHDSXPPO-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H24N4O3.ClH/c1-4-25-17-6-5-13(24-3)7-16(17)21-18(23)15-10-19-9-14(15)12-8-20-22(2)11-12;/h5-8,11,14-15,19H,4,9-10H2,1-3H3,(H,21,23);1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 380.88 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120931055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).