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

C16H18N4 — CID 56780393

IUPAC3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCC2Cn2cccn2)c1
InChIInChI=1S/C16H18N4/c17-11-14-4-1-5-15(10-14)12-19-8-2-6-16(19)13-20-9-3-7-18-20/h1,3-5,7,9-10,16H,2,6,8,12-13H2
InChIKeyQODMQIGEZMRFSF-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.42
Rot. Bonds4

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

3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 56780393) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID56780393
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCC2Cn2cccn2)c1
InChIInChI=1S/C16H18N4/c17-11-14-4-1-5-15(10-14)12-19-8-2-6-16(19)13-20-9-3-7-18-20/h1,3-5,7,9-10,16H,2,6,8,12-13H2
InChIKeyQODMQIGEZMRFSF-UHFFFAOYSA-N
XLogP2.42
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 56780393) is 3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCCC2Cn2cccn2)c1.
What is the InChIKey of 3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is QODMQIGEZMRFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c17-11-14-4-1-5-15(10-14)12-19-8-2-6-16(19)13-20-9-3-7-18-20/h1,3-5,7,9-10,16H,2,6,8,12-13H2.
What are the key properties of 3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56780393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).