(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C19H27N5O — CID 120937819

IUPAC(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCN(C)C(CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccccc1
InChIInChI=1S/C19H27N5O/c1-23(2)18(14-7-5-4-6-8-14)12-21-19(25)17-11-20-10-16(17)15-9-22-24(3)13-15/h4-9,13,16-18,20H,10-12H2,1-3H3,(H,21,25)/t16-,17+,18?/m1/s1
InChIKeyJPPBKYQWAPRQLO-DVKDBIPTSA-N
MW341.46 g/mol
LogP1.14
Rot. Bonds6

About (3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120937819) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is (3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120937819
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCN(C)C(CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccccc1
InChIInChI=1S/C19H27N5O/c1-23(2)18(14-7-5-4-6-8-14)12-21-19(25)17-11-20-10-16(17)15-9-22-24(3)13-15/h4-9,13,16-18,20H,10-12H2,1-3H3,(H,21,25)/t16-,17+,18?/m1/s1
InChIKeyJPPBKYQWAPRQLO-DVKDBIPTSA-N
XLogP1.14
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939758
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919125
(3R,4S)-N-[2-(dimethylamino)-1-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938260
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935176
(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120920557
(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-[(4-chlorophenyl)-phenylmethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919329
1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 97314007
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 97314006

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120937819) is (3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CN(C)C(CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccccc1.
What is the InChIKey of (3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is JPPBKYQWAPRQLO-DVKDBIPTSA-N. The full InChI is InChI=1S/C19H27N5O/c1-23(2)18(14-7-5-4-6-8-14)12-21-19(25)17-11-20-10-16(17)15-9-22-24(3)13-15/h4-9,13,16-18,20H,10-12H2,1-3H3,(H,21,25)/t16-,17+,18?/m1/s1.
What are the key properties of (3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120937819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).