3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile

C15H17ClN4 — CID 107807356

IUPAC3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile
SMILESCc1nn(C)c(C)c1C(C)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H17ClN4/c1-9(15-10(2)19-20(4)11(15)3)18-14-6-5-12(8-17)7-13(14)16/h5-7,9,18H,1-4H3
InChIKeyXPFLHXQKQWDUKO-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.74
Rot. Bonds3

About 3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile

3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile (PubChem CID 107807356) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile
PubChem CID107807356
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile
SMILESCc1nn(C)c(C)c1C(C)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H17ClN4/c1-9(15-10(2)19-20(4)11(15)3)18-14-6-5-12(8-17)7-13(14)16/h5-7,9,18H,1-4H3
InChIKeyXPFLHXQKQWDUKO-UHFFFAOYSA-N
XLogP3.74
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 79236702
3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 107807141
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile
CID 107807600
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 114003385
4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
CID 63092617
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile
CID 107807233
3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile
CID 65192078
N-(2-chloro-4-cyanophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103799786

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile (CID 107807356) is 3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile is Cc1nn(C)c(C)c1C(C)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile?
The InChIKey is XPFLHXQKQWDUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-9(15-10(2)19-20(4)11(15)3)18-14-6-5-12(8-17)7-13(14)16/h5-7,9,18H,1-4H3.
What are the key properties of 3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile?
3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile has a molecular weight of 288.78 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 107807356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).