3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile

C18H23N5 — CID 119110667

IUPAC3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile
SMILESCCN1CCC(n2nccc2NCc2cccc(C#N)c2)CC1
InChIInChI=1S/C18H23N5/c1-2-22-10-7-17(8-11-22)23-18(6-9-21-23)20-14-16-5-3-4-15(12-16)13-19/h3-6,9,12,17,20H,2,7-8,10-11,14H2,1H3
InChIKeyRPFKVCHOTIUPGM-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.02
Rot. Bonds5

About 3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile

3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile (PubChem CID 119110667) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile
PubChem CID119110667
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile
SMILESCCN1CCC(n2nccc2NCc2cccc(C#N)c2)CC1
InChIInChI=1S/C18H23N5/c1-2-22-10-7-17(8-11-22)23-18(6-9-21-23)20-14-16-5-3-4-15(12-16)13-19/h3-6,9,12,17,20H,2,7-8,10-11,14H2,1H3
InChIKeyRPFKVCHOTIUPGM-UHFFFAOYSA-N
XLogP3.02
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 119122330
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
3-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 51104304
4-(aminomethyl)-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]benzamide
CID 119836594
2-(1-ethylpyrrolidin-3-yl)pyrazole-3-carbonitrile
CID 105444431
3-[[(1-ethyl-6-oxo-3-pyridinyl)amino]methyl]benzonitrile
CID 54864086
3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile
CID 71857280
3-cyano-N-(2-cyclohexylpyrazol-3-yl)benzamide
CID 51145778
N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide
CID 46970730
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 154755513

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile (CID 119110667) is 3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile is CCN1CCC(n2nccc2NCc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile?
The InChIKey is RPFKVCHOTIUPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-2-22-10-7-17(8-11-22)23-18(6-9-21-23)20-14-16-5-3-4-15(12-16)13-19/h3-6,9,12,17,20H,2,7-8,10-11,14H2,1H3.
What are the key properties of 3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile?
3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile has a molecular weight of 309.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 119110667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).