4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile

C12H13N5 — CID 113444132

IUPAC4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCn1cc(CNc2cc(C#N)ccc2N)cn1
InChIInChI=1S/C12H13N5/c1-17-8-10(7-16-17)6-15-12-4-9(5-13)2-3-11(12)14/h2-4,7-8,15H,6,14H2,1H3
InChIKeyKXACLOPQCWUAJN-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.49
Rot. Bonds3

About 4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile

4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 113444132) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID113444132
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
SMILESCn1cc(CNc2cc(C#N)ccc2N)cn1
InChIInChI=1S/C12H13N5/c1-17-8-10(7-16-17)6-15-12-4-9(5-13)2-3-11(12)14/h2-4,7-8,15H,6,14H2,1H3
InChIKeyKXACLOPQCWUAJN-UHFFFAOYSA-N
XLogP1.49
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(1-methylpyrazol-4-yl)methylamino]pyridine-4-carbonitrile
CID 55150359
4-amino-N,N-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 63361195
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
4-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3,4-diamine
CID 61350597
4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 103590050
2-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 61350782
4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 116735599
4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 81299070
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 61361195
4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 113444131
6-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2,3,6-triamine
CID 79826024

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile (CID 113444132) is 4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile is Cn1cc(CNc2cc(C#N)ccc2N)cn1.
What is the InChIKey of 4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is KXACLOPQCWUAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c1-17-8-10(7-16-17)6-15-12-4-9(5-13)2-3-11(12)14/h2-4,7-8,15H,6,14H2,1H3.
What are the key properties of 4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile?
4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 113444132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).