(3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride

C19H24ClFN4O — CID 120927427

IUPAC(3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride
SMILESC=CCN(Cc1ccccc1F)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C19H23FN4O.ClH/c1-3-8-24(13-14-6-4-5-7-18(14)20)19(25)17-11-21-10-16(17)15-9-22-23(2)12-15;/h3-7,9,12,16-17,21H,1,8,10-11,13H2,2H3;1H/t16-,17+;/m1./s1
InChIKeyZJKJUJKUKLLMAZ-PPPUBMIESA-N
MW378.88 g/mol
LogP2.50
Rot. Bonds6

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

(3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120927427) has the molecular formula C19H24ClFN4O and a molecular weight of 378.88 g/mol. Its IUPAC name is (3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride
PubChem CID120927427
Molecular FormulaC19H24ClFN4O
Molecular Weight378.88 g/mol
Exact Mass378.16
IUPAC Name(3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride
SMILESC=CCN(Cc1ccccc1F)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C19H23FN4O.ClH/c1-3-8-24(13-14-6-4-5-7-18(14)20)19(25)17-11-21-10-16(17)15-9-22-23(2)12-15;/h3-7,9,12,16-17,21H,1,8,10-11,13H2,2H3;1H/t16-,17+;/m1./s1
InChIKeyZJKJUJKUKLLMAZ-PPPUBMIESA-N
XLogP2.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925138
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925139
(3R,4S)-N-[(2-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918484
(3R,4S)-N-ethyl-N-[(2-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120924085
(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
(3R,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide;hydrochloride
CID 120924896
(3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935641
(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 120941691
(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 120916947
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120942946
(3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 166335762

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride (CID 120927427) is (3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride is C=CCN(Cc1ccccc1F)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.
What is the InChIKey of (3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is ZJKJUJKUKLLMAZ-PPPUBMIESA-N. The full InChI is InChI=1S/C19H23FN4O.ClH/c1-3-8-24(13-14-6-4-5-7-18(14)20)19(25)17-11-21-10-16(17)15-9-22-23(2)12-15;/h3-7,9,12,16-17,21H,1,8,10-11,13H2,2H3;1H/t16-,17+;/m1./s1.
What are the key properties of (3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 378.88 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-N-prop-2-enylpyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120927427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).