3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile

C13H13ClN4 — CID 107807141

IUPAC3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Cl)c1ccnn1C
InChIInChI=1S/C13H13ClN4/c1-9(13-5-6-16-18(13)2)17-12-4-3-10(8-15)7-11(12)14/h3-7,9,17H,1-2H3
InChIKeyWOORPVWBMFHUIF-UHFFFAOYSA-N
MW260.73 g/mol
LogP3.12
Rot. Bonds3

About 3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile

3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile (PubChem CID 107807141) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile
PubChem CID107807141
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Cl)c1ccnn1C
InChIInChI=1S/C13H13ClN4/c1-9(13-5-6-16-18(13)2)17-12-4-3-10(8-15)7-11(12)14/h3-7,9,17H,1-2H3
InChIKeyWOORPVWBMFHUIF-UHFFFAOYSA-N
XLogP3.12
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756879
3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile
CID 107807356
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 107787459
3-chloro-2-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756818
6-chloro-2-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]pyridin-3-amine
CID 114049325
2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106758070
2,4-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756779
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-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile (CID 107807141) is 3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile is CC(Nc1ccc(C#N)cc1Cl)c1ccnn1C.
What is the InChIKey of 3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile?
The InChIKey is WOORPVWBMFHUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-9(13-5-6-16-18(13)2)17-12-4-3-10(8-15)7-11(12)14/h3-7,9,17H,1-2H3.
What are the key properties of 3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile?
3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile has a molecular weight of 260.73 g/mol, XLogP of 3.12, 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-(2-methylpyrazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 107807141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).