(3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride

C18H21Cl2N5O — CID 120937850

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc3ncccc23)cn1
InChIInChI=1S/C18H19N5O.2ClH/c1-23-11-12(8-21-23)14-9-19-10-15(14)18(24)22-17-6-2-5-16-13(17)4-3-7-20-16;;/h2-8,11,14-15,19H,9-10H2,1H3,(H,22,24);2*1H/t14-,15+;;/m1../s1
InChIKeyMITZXLMEDRRLNB-AMTWEWDESA-N
MW394.31 g/mol
LogP2.75
Rot. Bonds3

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120937850) has the molecular formula C18H21Cl2N5O and a molecular weight of 394.31 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120937850
Molecular FormulaC18H21Cl2N5O
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc3ncccc23)cn1
InChIInChI=1S/C18H19N5O.2ClH/c1-23-11-12(8-21-23)14-9-19-10-15(14)18(24)22-17-6-2-5-16-13(17)4-3-7-20-16;;/h2-8,11,14-15,19H,9-10H2,1H3,(H,22,24);2*1H/t14-,15+;;/m1../s1
InChIKeyMITZXLMEDRRLNB-AMTWEWDESA-N
XLogP2.75
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-(3-hydroxy-2-pyridinyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120943030
methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120920427
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 120917621
(3R,4S)-N-(1H-indazol-7-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921147
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921427
(3R,4S)-N-(2-imidazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120938805
(3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929059
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-(2-cyclopentyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926136
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120920283
(3R,4S)-N-[2-(2,6-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925817
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940223

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride (CID 120937850) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride is Cl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc3ncccc23)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is MITZXLMEDRRLNB-AMTWEWDESA-N. The full InChI is InChI=1S/C18H19N5O.2ClH/c1-23-11-12(8-21-23)14-9-19-10-15(14)18(24)22-17-6-2-5-16-13(17)4-3-7-20-16;;/h2-8,11,14-15,19H,9-10H2,1H3,(H,22,24);2*1H/t14-,15+;;/m1../s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 394.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120937850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).