4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide

C19H21N5O — CID 95216743

IUPAC4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
SMILESC=Cn1cc(CN2CC[C@@H](CNC(=O)c3ccc(C#N)cc3)C2)cn1
InChIInChI=1S/C19H21N5O/c1-2-24-14-17(11-22-24)13-23-8-7-16(12-23)10-21-19(25)18-5-3-15(9-20)4-6-18/h2-6,11,14,16H,1,7-8,10,12-13H2,(H,21,25)/t16-/m0/s1
InChIKeyYNXFVHNMKWUPCT-INIZCTEOSA-N
MW335.41 g/mol
LogP2.11
Rot. Bonds6

About 4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide

4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 95216743) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID95216743
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
SMILESC=Cn1cc(CN2CC[C@@H](CNC(=O)c3ccc(C#N)cc3)C2)cn1
InChIInChI=1S/C19H21N5O/c1-2-24-14-17(11-22-24)13-23-8-7-16(12-23)10-21-19(25)18-5-3-15(9-20)4-6-18/h2-6,11,14,16H,1,7-8,10,12-13H2,(H,21,25)/t16-/m0/s1
InChIKeyYNXFVHNMKWUPCT-INIZCTEOSA-N
XLogP2.11
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide
CID 56753509
1-cyclopentyl-3-[[(3R)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]urea
CID 95204025
N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]-5-methylpyridine-3-carboxamide
CID 95216045
4-cyano-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896060
4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide
CID 128990707
4-ethenyl-N-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 95226196
3-cyano-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 54927964
N-[[(3S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 95215750
N-[[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 95215749
4-cyano-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61343888
4-(methylamino)-N-[[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]benzamide
CID 56723382
4-(1-ethylpyrazol-4-yl)-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 125445471

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide (CID 95216743) is 4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide is C=Cn1cc(CN2CC[C@@H](CNC(=O)c3ccc(C#N)cc3)C2)cn1.
What is the InChIKey of 4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is YNXFVHNMKWUPCT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N5O/c1-2-24-14-17(11-22-24)13-23-8-7-16(12-23)10-21-19(25)18-5-3-15(9-20)4-6-18/h2-6,11,14,16H,1,7-8,10,12-13H2,(H,21,25)/t16-/m0/s1.
What are the key properties of 4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide?
4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 335.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 95216743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).