(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride

C17H20ClN7O — CID 120931999

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc(-c3ncn[nH]3)c2)cn1
InChIInChI=1S/C17H19N7O.ClH/c1-24-9-12(6-21-24)14-7-18-8-15(14)17(25)22-13-4-2-3-11(5-13)16-19-10-20-23-16;/h2-6,9-10,14-15,18H,7-8H2,1H3,(H,22,25)(H,19,20,23);1H/t14-,15+;/m1./s1
InChIKeyAVUJUZUHVIQJBT-LIOBNPLQSA-N
MW373.85 g/mol
LogP1.57
Rot. Bonds4

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120931999) has the molecular formula C17H20ClN7O and a molecular weight of 373.85 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120931999
Molecular FormulaC17H20ClN7O
Molecular Weight373.85 g/mol
Exact Mass373.14
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc(-c3ncn[nH]3)c2)cn1
InChIInChI=1S/C17H19N7O.ClH/c1-24-9-12(6-21-24)14-7-18-8-15(14)17(25)22-13-4-2-3-11(5-13)16-19-10-20-23-16;/h2-6,9-10,14-15,18H,7-8H2,1H3,(H,22,25)(H,19,20,23);1H/t14-,15+;/m1./s1
InChIKeyAVUJUZUHVIQJBT-LIOBNPLQSA-N
XLogP1.57
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.85
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940680
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]pyrrolidine-3-carboxamide
CID 120929303
ethyl 3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate;hydrochloride
CID 120919798
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 120939332
methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931269
(3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120930674
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(morpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120922668
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 120918921
(3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929758

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride (CID 120931999) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc(-c3ncn[nH]3)c2)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is AVUJUZUHVIQJBT-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H19N7O.ClH/c1-24-9-12(6-21-24)14-7-18-8-15(14)17(25)22-13-4-2-3-11(5-13)16-19-10-20-23-16;/h2-6,9-10,14-15,18H,7-8H2,1H3,(H,22,25)(H,19,20,23);1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 373.85 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120931999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).