3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile

C16H17FN4 — CID 56780416

IUPAC3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC2Cn2cccn2)c(F)c1
InChIInChI=1S/C16H17FN4/c17-16-9-13(10-18)4-5-14(16)11-20-7-1-3-15(20)12-21-8-2-6-19-21/h2,4-6,8-9,15H,1,3,7,11-12H2
InChIKeyUIQNYDNKBXVDNX-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.56
Rot. Bonds4

About 3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile

3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 56780416) has the molecular formula C16H17FN4 and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID56780416
Molecular FormulaC16H17FN4
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Name3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC2Cn2cccn2)c(F)c1
InChIInChI=1S/C16H17FN4/c17-16-9-13(10-18)4-5-14(16)11-20-7-1-3-15(20)12-21-8-2-6-19-21/h2,4-6,8-9,15H,1,3,7,11-12H2
InChIKeyUIQNYDNKBXVDNX-UHFFFAOYSA-N
XLogP2.56
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 61009992
6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95308098
3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95327863
3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 62274768
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
2-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]acetonitrile
CID 95609183
4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 95343486
3-fluoro-4-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 136583252
4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 55259106
1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]methyl]pyrazole
CID 95308122
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
2-(4-chlorophenyl)-5-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95609308

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 56780416) is 3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCC2Cn2cccn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is UIQNYDNKBXVDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4/c17-16-9-13(10-18)4-5-14(16)11-20-7-1-3-15(20)12-21-8-2-6-19-21/h2,4-6,8-9,15H,1,3,7,11-12H2.
What are the key properties of 3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 284.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56780416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).