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

C12H12N4 — CID 43534977

IUPAC3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
SMILESCn1cc(NCc2cccc(C#N)c2)cn1
InChIInChI=1S/C12H12N4/c1-16-9-12(8-15-16)14-7-11-4-2-3-10(5-11)6-13/h2-5,8-9,14H,7H2,1H3
InChIKeyLDHXFIAGCGJAEV-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.90
Rot. Bonds3

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

3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile (PubChem CID 43534977) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
PubChem CID43534977
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
SMILESCn1cc(NCc2cccc(C#N)c2)cn1
InChIInChI=1S/C12H12N4/c1-16-9-12(8-15-16)14-7-11-4-2-3-10(5-11)6-13/h2-5,8-9,14H,7H2,1H3
InChIKeyLDHXFIAGCGJAEV-UHFFFAOYSA-N
XLogP1.90
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
CID 19627574
2-[4-[[(1-methylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
CID 43776610
3-[[(1-ethyl-6-oxo-3-pyridinyl)amino]methyl]benzonitrile
CID 54864086
3-[(4-iodoanilino)methyl]benzonitrile
CID 28878768
2-[(1-methylpyrazol-4-yl)methylamino]pyridine-4-carbonitrile
CID 55150359
3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95311248
3-[(quinoxalin-6-ylamino)methyl]benzonitrile
CID 60942879
3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile
CID 113353612
4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 113444132
N-[(4-methoxy-3-methylphenyl)methyl]-1-methylpyrazol-4-amine
CID 43776698
3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 134702880
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile (CID 43534977) is 3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile is Cn1cc(NCc2cccc(C#N)c2)cn1.
What is the InChIKey of 3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile?
The InChIKey is LDHXFIAGCGJAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-16-9-12(8-15-16)14-7-11-4-2-3-10(5-11)6-13/h2-5,8-9,14H,7H2,1H3.
What are the key properties of 3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile?
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile has a molecular weight of 212.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 43534977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).