(3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C18H24Cl2N4O2 — CID 120923105

IUPAC(3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCCOc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1Cl.Cl
InChIInChI=1S/C18H23ClN4O2.ClH/c1-3-6-25-17-5-4-13(7-16(17)19)22-18(24)15-10-20-9-14(15)12-8-21-23(2)11-12;/h4-5,7-8,11,14-15,20H,3,6,9-10H2,1-2H3,(H,22,24);1H/t14-,15+;/m1./s1
InChIKeyKMXQOWGDUPPIHP-LIOBNPLQSA-N
MW399.32 g/mol
LogP3.23
Rot. Bonds6

About (3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120923105) has the molecular formula C18H24Cl2N4O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is (3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120923105
Molecular FormulaC18H24Cl2N4O2
Molecular Weight399.32 g/mol
Exact Mass398.13
IUPAC Name(3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCCOc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1Cl.Cl
InChIInChI=1S/C18H23ClN4O2.ClH/c1-3-6-25-17-5-4-13(7-16(17)19)22-18(24)15-10-20-9-14(15)12-8-21-23(2)11-12;/h4-5,7-8,11,14-15,20H,3,6,9-10H2,1-2H3,(H,22,24);1H/t14-,15+;/m1./s1
InChIKeyKMXQOWGDUPPIHP-LIOBNPLQSA-N
XLogP3.23
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923089
(3R,4S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917857
(3R,4S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917858
(3R,4S)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924278
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-(4-ethoxy-3-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926806
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923653
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-(5-chloro-2,4-dimethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918124

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120923105) is (3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CCCOc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1Cl.Cl.
What is the InChIKey of (3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is KMXQOWGDUPPIHP-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H23ClN4O2.ClH/c1-3-6-25-17-5-4-13(7-16(17)19)22-18(24)15-10-20-9-14(15)12-8-21-23(2)11-12;/h4-5,7-8,11,14-15,20H,3,6,9-10H2,1-2H3,(H,22,24);1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 399.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120923105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).