(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride

C18H25ClN4O — CID 120919125

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccccc1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-13(14-6-4-3-5-7-14)8-20-18(23)17-11-19-10-16(17)15-9-21-22(2)12-15;/h3-7,9,12-13,16-17,19H,8,10-11H2,1-2H3,(H,20,23);1H/t13?,16-,17+;/m1./s1
InChIKeyMYONHJGBYAXWAL-LSUXYCFLSA-N
MW348.88 g/mol
LogP2.06
Rot. Bonds5

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120919125) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120919125
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccccc1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-13(14-6-4-3-5-7-14)8-20-18(23)17-11-19-10-16(17)15-9-21-22(2)12-15;/h3-7,9,12-13,16-17,19H,8,10-11H2,1-2H3,(H,20,23);1H/t13?,16-,17+;/m1./s1
InChIKeyMYONHJGBYAXWAL-LSUXYCFLSA-N
XLogP2.06
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937819
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935176
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-N-(2-methyl-1-phenylpropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919890
(3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923728
(3R,4S)-N-[cyclopropyl(phenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920520
(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120920557
(3R,4S)-N-[2-(dimethylamino)-1-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938260
(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939758
(3R,4S)-N-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933704
(3R,4S)-N-[(4-chlorophenyl)-phenylmethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919329
(3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120924574

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride (CID 120919125) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride is CC(CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccccc1.Cl.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is MYONHJGBYAXWAL-LSUXYCFLSA-N. The full InChI is InChI=1S/C18H24N4O.ClH/c1-13(14-6-4-3-5-7-14)8-20-18(23)17-11-19-10-16(17)15-9-21-22(2)12-15;/h3-7,9,12-13,16-17,19H,8,10-11H2,1-2H3,(H,20,23);1H/t13?,16-,17+;/m1./s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 348.88 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120919125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).