(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride

C18H19ClN4O3 — CID 120927107

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc3oc(=O)ccc3c2)cn1
InChIInChI=1S/C18H18N4O3.ClH/c1-22-10-12(7-20-22)14-8-19-9-15(14)18(24)21-13-3-4-16-11(6-13)2-5-17(23)25-16;/h2-7,10,14-15,19H,8-9H2,1H3,(H,21,24);1H/t14-,15+;/m1./s1
InChIKeyMSIQLMIAUGMIPO-LIOBNPLQSA-N
MW374.83 g/mol
LogP1.89
Rot. Bonds3

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120927107) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120927107
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc3oc(=O)ccc3c2)cn1
InChIInChI=1S/C18H18N4O3.ClH/c1-22-10-12(7-20-22)14-8-19-9-15(14)18(24)21-13-3-4-16-11(6-13)2-5-17(23)25-16;/h2-7,10,14-15,19H,8-9H2,1H3,(H,21,24);1H/t14-,15+;/m1./s1
InChIKeyMSIQLMIAUGMIPO-LIOBNPLQSA-N
XLogP1.89
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929758
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 120927738
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120932206
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-propylindol-6-yl)pyrrolidine-3-carboxamide
CID 120934285
5-methyl-N-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]-1,2-oxazole-4-carboxamide
CID 120927144
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922524

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120927107) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc3oc(=O)ccc3c2)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is MSIQLMIAUGMIPO-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H18N4O3.ClH/c1-22-10-12(7-20-22)14-8-19-9-15(14)18(24)21-13-3-4-16-11(6-13)2-5-17(23)25-16;/h2-7,10,14-15,19H,8-9H2,1H3,(H,21,24);1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 374.83 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 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-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120927107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).