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

C18H23Cl2N7O — CID 120939332

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc(Cn3cncn3)c2)cn1
InChIInChI=1S/C18H21N7O.2ClH/c1-24-10-14(6-21-24)16-7-19-8-17(16)18(26)23-15-4-2-3-13(5-15)9-25-12-20-11-22-25;;/h2-6,10-12,16-17,19H,7-9H2,1H3,(H,23,26);2*1H/t16-,17+;;/m1../s1
InChIKeyHXJAZMGZQOAUAJ-LWPKXAGOSA-N
MW424.34 g/mol
LogP1.85
Rot. Bonds5

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

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120939332) has the molecular formula C18H23Cl2N7O and a molecular weight of 424.34 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120939332
Molecular FormulaC18H23Cl2N7O
Molecular Weight424.34 g/mol
Exact Mass423.13
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc(Cn3cncn3)c2)cn1
InChIInChI=1S/C18H21N7O.2ClH/c1-24-10-14(6-21-24)16-7-19-8-17(16)18(26)23-15-4-2-3-13(5-15)9-25-12-20-11-22-25;;/h2-6,10-12,16-17,19H,7-9H2,1H3,(H,23,26);2*1H/t16-,17+;;/m1../s1
InChIKeyHXJAZMGZQOAUAJ-LWPKXAGOSA-N
XLogP1.85
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[3-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931269
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119852249
2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60934101
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-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120931999
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
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CID 120923349
(3R,4S)-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928365
(3R,4S)-N-[3-(1H-imidazol-2-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940680
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 120918921
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride (CID 120939332) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride is Cl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc(Cn3cncn3)c2)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is HXJAZMGZQOAUAJ-LWPKXAGOSA-N. The full InChI is InChI=1S/C18H21N7O.2ClH/c1-24-10-14(6-21-24)16-7-19-8-17(16)18(26)23-15-4-2-3-13(5-15)9-25-12-20-11-22-25;;/h2-6,10-12,16-17,19H,7-9H2,1H3,(H,23,26);2*1H/t16-,17+;;/m1../s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 424.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120939332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).