(3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C20H28N4O — CID 120929914

IUPAC(3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)C(C)(C)c1ccccc1
InChIInChI=1S/C20H28N4O/c1-14(20(2,3)16-8-6-5-7-9-16)23-19(25)18-12-21-11-17(18)15-10-22-24(4)13-15/h5-10,13-14,17-18,21H,11-12H2,1-4H3,(H,23,25)/t14?,17-,18+/m1/s1
InChIKeyCWDUCLXVALJRRI-QIWLAUOQSA-N
MW340.47 g/mol
LogP2.21
Rot. Bonds5

About (3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120929914) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120929914
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)C(C)(C)c1ccccc1
InChIInChI=1S/C20H28N4O/c1-14(20(2,3)16-8-6-5-7-9-16)23-19(25)18-12-21-11-17(18)15-10-22-24(4)13-15/h5-10,13-14,17-18,21H,11-12H2,1-4H3,(H,23,25)/t14?,17-,18+/m1/s1
InChIKeyCWDUCLXVALJRRI-QIWLAUOQSA-N
XLogP2.21
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-(2-methyl-1-phenylpropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919890
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120920557
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 120918995
(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918960
(3R,4S)-N-[cyclopropyl(phenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920520
(3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937117
(3R,4S)-N-[(4-chlorophenyl)-phenylmethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919329
(3R,4S)-N-[2-(dimethylamino)-1-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938260
(3R,4S)-N-(4-methoxy-4-methylpentan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935022
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919125
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935176

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120929914) is (3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)C(C)(C)c1ccccc1.
What is the InChIKey of (3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is CWDUCLXVALJRRI-QIWLAUOQSA-N. The full InChI is InChI=1S/C20H28N4O/c1-14(20(2,3)16-8-6-5-7-9-16)23-19(25)18-12-21-11-17(18)15-10-22-24(4)13-15/h5-10,13-14,17-18,21H,11-12H2,1-4H3,(H,23,25)/t14?,17-,18+/m1/s1.
What are the key properties of (3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120929914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).