(3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C18H20ClFN6O — CID 120933951

IUPAC(3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cnn(-c3ccccc3F)c2)cn1
InChIInChI=1S/C18H19FN6O.ClH/c1-24-10-12(6-21-24)14-8-20-9-15(14)18(26)23-13-7-22-25(11-13)17-5-3-2-4-16(17)19;/h2-7,10-11,14-15,20H,8-9H2,1H3,(H,23,26);1H/t14-,15+;/m1./s1
InChIKeyZHZAIJFBCHZOIP-LIOBNPLQSA-N
MW390.85 g/mol
LogP2.11
Rot. Bonds4

About (3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120933951) has the molecular formula C18H20ClFN6O and a molecular weight of 390.85 g/mol. Its IUPAC name is (3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120933951
Molecular FormulaC18H20ClFN6O
Molecular Weight390.85 g/mol
Exact Mass390.14
IUPAC Name(3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cnn(-c3ccccc3F)c2)cn1
InChIInChI=1S/C18H19FN6O.ClH/c1-24-10-12(6-21-24)14-8-20-9-15(14)18(26)23-13-7-22-25(11-13)17-5-3-2-4-16(17)19;/h2-7,10-11,14-15,20H,8-9H2,1H3,(H,23,26);1H/t14-,15+;/m1./s1
InChIKeyZHZAIJFBCHZOIP-LIOBNPLQSA-N
XLogP2.11
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939748
(3R,4S)-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934228
(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-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 120917621
(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-(2-fluoro-4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917667
(3R,4S)-N-[2-(2-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120930008
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
N-[1-(2-fluorophenyl)pyrazol-4-yl]cyclohexanecarboxamide
CID 141275060
(3R,4S)-N-(2-imidazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120938805

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120933951) is (3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cnn(-c3ccccc3F)c2)cn1.
What is the InChIKey of (3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is ZHZAIJFBCHZOIP-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H19FN6O.ClH/c1-24-10-12(6-21-24)14-8-20-9-15(14)18(26)23-13-7-22-25(11-13)17-5-3-2-4-16(17)19;/h2-7,10-11,14-15,20H,8-9H2,1H3,(H,23,26);1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 390.85 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120933951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).