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

C18H22Cl2N6O — CID 120940680

IUPAC(3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc(-c3ncc[nH]3)c2)cn1
InChIInChI=1S/C18H20N6O.2ClH/c1-24-11-13(8-22-24)15-9-19-10-16(15)18(25)23-14-4-2-3-12(7-14)17-20-5-6-21-17;;/h2-8,11,15-16,19H,9-10H2,1H3,(H,20,21)(H,23,25);2*1H/t15-,16+;;/m1../s1
InChIKeyJLKGKEXILVUSKN-AFMFUHLNSA-N
MW409.32 g/mol
LogP2.60
Rot. Bonds4

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

(3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120940680) has the molecular formula C18H22Cl2N6O and a molecular weight of 409.32 g/mol. Its IUPAC name is (3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120940680
Molecular FormulaC18H22Cl2N6O
Molecular Weight409.32 g/mol
Exact Mass408.12
IUPAC Name(3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc(-c3ncc[nH]3)c2)cn1
InChIInChI=1S/C18H20N6O.2ClH/c1-24-11-13(8-22-24)15-9-19-10-16(15)18(25)23-14-4-2-3-12(7-14)17-20-5-6-21-17;;/h2-8,11,15-16,19H,9-10H2,1H3,(H,20,21)(H,23,25);2*1H/t15-,16+;;/m1../s1
InChIKeyJLKGKEXILVUSKN-AFMFUHLNSA-N
XLogP2.60
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120931999
(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
methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931269
cis-methyl (1R,2S)-2-[[3-(1H-imidazol-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 96504504
(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)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939748
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 120918921

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride (CID 120940680) is (3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride is Cl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc(-c3ncc[nH]3)c2)cn1.
What is the InChIKey of (3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is JLKGKEXILVUSKN-AFMFUHLNSA-N. The full InChI is InChI=1S/C18H20N6O.2ClH/c1-24-11-13(8-22-24)15-9-19-10-16(15)18(25)23-14-4-2-3-12(7-14)17-20-5-6-21-17;;/h2-8,11,15-16,19H,9-10H2,1H3,(H,20,21)(H,23,25);2*1H/t15-,16+;;/m1../s1.
What are the key properties of (3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 409.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120940680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).