3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile

C13H13N3 — CID 130219655

IUPAC3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
SMILESCCc1cnn(Cc2cccc(C#N)c2)c1
InChIInChI=1S/C13H13N3/c1-2-11-8-15-16(9-11)10-13-5-3-4-12(6-13)7-14/h3-6,8-9H,2,10H2,1H3
InChIKeyANUHAOWQJUSBQF-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.37
Rot. Bonds3

About 3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile

3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile (PubChem CID 130219655) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
PubChem CID130219655
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
SMILESCCc1cnn(Cc2cccc(C#N)c2)c1
InChIInChI=1S/C13H13N3/c1-2-11-8-15-16(9-11)10-13-5-3-4-12(6-13)7-14/h3-6,8-9H,2,10H2,1H3
InChIKeyANUHAOWQJUSBQF-UHFFFAOYSA-N
XLogP2.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile
CID 172608047
2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219428
3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea
CID 87007525
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide
CID 3863910
[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methanol
CID 62730723
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926
3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile
CID 58478196
3-[[4-[2-oxo-2-(6-phenyl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile
CID 152937093
3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
CID 162127179
[1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
CID 3845813
3-[3-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54970007
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 62730113

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile (CID 130219655) is 3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile is CCc1cnn(Cc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile?
The InChIKey is ANUHAOWQJUSBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-2-11-8-15-16(9-11)10-13-5-3-4-12(6-13)7-14/h3-6,8-9H,2,10H2,1H3.
What are the key properties of 3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile?
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 130219655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).