5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile

C18H15ClN4 — CID 133411666

IUPAC5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile
SMILESCn1cc(-c2cccc(CNc3ccc(Cl)cc3C#N)c2)cn1
InChIInChI=1S/C18H15ClN4/c1-23-12-16(11-22-23)14-4-2-3-13(7-14)10-21-18-6-5-17(19)8-15(18)9-20/h2-8,11-12,21H,10H2,1H3
InChIKeyYEGJAKIGXQQVGD-UHFFFAOYSA-N
MW322.80 g/mol
LogP4.22
Rot. Bonds4

About 5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile

5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile (PubChem CID 133411666) has the molecular formula C18H15ClN4 and a molecular weight of 322.80 g/mol. Its IUPAC name is 5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile
PubChem CID133411666
Molecular FormulaC18H15ClN4
Molecular Weight322.80 g/mol
Exact Mass322.10
IUPAC Name5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile
SMILESCn1cc(-c2cccc(CNc3ccc(Cl)cc3C#N)c2)cn1
InChIInChI=1S/C18H15ClN4/c1-23-12-16(11-22-23)14-4-2-3-13(7-14)10-21-18-6-5-17(19)8-15(18)9-20/h2-8,11-12,21H,10H2,1H3
InChIKeyYEGJAKIGXQQVGD-UHFFFAOYSA-N
XLogP4.22
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyridine-3-carbonitrile
CID 133411675
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
CID 133411766
5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile
CID 133286162
6-chloro-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrazin-2-amine
CID 133411679
5-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-2-amine
CID 133411690
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline
CID 133411678
N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide
CID 133285849
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
5-chloro-2-[(6-methyl-3-pyridinyl)methylamino]benzonitrile
CID 62995378
2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
CID 58540875
[3-(1-methylpyrazol-4-yl)phenyl]methanamine
CID 61033657
5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile
CID 133302013

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile (CID 133411666) is 5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile is Cn1cc(-c2cccc(CNc3ccc(Cl)cc3C#N)c2)cn1.
What is the InChIKey of 5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile?
The InChIKey is YEGJAKIGXQQVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4/c1-23-12-16(11-22-23)14-4-2-3-13(7-14)10-21-18-6-5-17(19)8-15(18)9-20/h2-8,11-12,21H,10H2,1H3.
What are the key properties of 5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile?
5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile has a molecular weight of 322.80 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 133411666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).