(3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide

C20H25N5O — CID 128986087

IUPAC(3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2C)nn1CCC#N
InChIInChI=1S/C20H25N5O/c1-15-12-24(13-17-7-4-3-5-8-17)14-18(15)20(26)22-19-11-16(2)25(23-19)10-6-9-21/h3-5,7-8,11,15,18H,6,10,12-14H2,1-2H3,(H,22,23,26)/t15-,18-/m1/s1
InChIKeyNPWSHIASGDJAIM-CRAIPNDOSA-N
MW351.45 g/mol
LogP2.81
Rot. Bonds6

About (3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 128986087) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide
PubChem CID128986087
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name(3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2C)nn1CCC#N
InChIInChI=1S/C20H25N5O/c1-15-12-24(13-17-7-4-3-5-8-17)14-18(15)20(26)22-19-11-16(2)25(23-19)10-6-9-21/h3-5,7-8,11,15,18H,6,10,12-14H2,1-2H3,(H,22,23,26)/t15-,18-/m1/s1
InChIKeyNPWSHIASGDJAIM-CRAIPNDOSA-N
XLogP2.81
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-benzyl-N-(1,3-dimethylpyrazol-4-yl)-4-methylpyrrolidine-3-carboxamide
CID 128984584
(2S,4S)-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methoxy-1-methylpyrrolidine-2-carboxamide
CID 128986038
(2R,3R)-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(2-methylpyrazol-3-yl)oxane-3-carboxamide
CID 128986031
1-benzyl-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 23062043
1-benzyl-4-methyl-N-(1,2-thiazol-4-yl)pyrrolidine-3-carboxamide
CID 166256732
(3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide
CID 128984281
(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide
CID 128980173
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
1-benzyl-N,N-diethyl-4-methylpyrrolidine-3-carboxamide
CID 18723473
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
(3S,4S)-1-benzyl-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide
CID 128984998
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide (CID 128986087) is (3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide is Cc1cc(NC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2C)nn1CCC#N.
What is the InChIKey of (3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is NPWSHIASGDJAIM-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H25N5O/c1-15-12-24(13-17-7-4-3-5-8-17)14-18(15)20(26)22-19-11-16(2)25(23-19)10-6-9-21/h3-5,7-8,11,15,18H,6,10,12-14H2,1-2H3,(H,22,23,26)/t15-,18-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128986087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).