(3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C19H26Cl2N4O2 — CID 120923089

IUPAC(3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(C)COc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1Cl.Cl
InChIInChI=1S/C19H25ClN4O2.ClH/c1-12(2)11-26-18-5-4-14(6-17(18)20)23-19(25)16-9-21-8-15(16)13-7-22-24(3)10-13;/h4-7,10,12,15-16,21H,8-9,11H2,1-3H3,(H,23,25);1H/t15-,16+;/m1./s1
InChIKeyUGCVCKIUIZNCMH-RCPFAERMSA-N
MW413.35 g/mol
LogP3.47
Rot. Bonds6

About (3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120923089) has the molecular formula C19H26Cl2N4O2 and a molecular weight of 413.35 g/mol. Its IUPAC name is (3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120923089
Molecular FormulaC19H26Cl2N4O2
Molecular Weight413.35 g/mol
Exact Mass412.14
IUPAC Name(3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(C)COc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1Cl.Cl
InChIInChI=1S/C19H25ClN4O2.ClH/c1-12(2)11-26-18-5-4-14(6-17(18)20)23-19(25)16-9-21-8-15(16)13-7-22-24(3)10-13;/h4-7,10,12,15-16,21H,8-9,11H2,1-3H3,(H,23,25);1H/t15-,16+;/m1./s1
InChIKeyUGCVCKIUIZNCMH-RCPFAERMSA-N
XLogP3.47
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923105
(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-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924278
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921302
(3R,4S)-N-(4-ethoxy-3-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926806
(3R,4S)-N-[4-(2,2-difluoroethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935833
(3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923653
(3R,4S)-N-(5-chloro-2,4-dimethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918124
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120923089) is (3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CC(C)COc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1Cl.Cl.
What is the InChIKey of (3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is UGCVCKIUIZNCMH-RCPFAERMSA-N. The full InChI is InChI=1S/C19H25ClN4O2.ClH/c1-12(2)11-26-18-5-4-14(6-17(18)20)23-19(25)16-9-21-8-15(16)13-7-22-24(3)10-13;/h4-7,10,12,15-16,21H,8-9,11H2,1-3H3,(H,23,25);1H/t15-,16+;/m1./s1.
What are the key properties of (3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 413.35 g/mol, XLogP of 3.47, 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-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120923089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).