4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile

C15H18N4 — CID 64772889

IUPAC4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile
SMILESCc1ccc(C#N)cc1NCc1ccn(C(C)C)n1
InChIInChI=1S/C15H18N4/c1-11(2)19-7-6-14(18-19)10-17-15-8-13(9-16)5-4-12(15)3/h4-8,11,17H,10H2,1-3H3
InChIKeyGEXADQDTJLBHJG-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.26
Rot. Bonds4

About 4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile

4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile (PubChem CID 64772889) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile
PubChem CID64772889
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile
SMILESCc1ccc(C#N)cc1NCc1ccn(C(C)C)n1
InChIInChI=1S/C15H18N4/c1-11(2)19-7-6-14(18-19)10-17-15-8-13(9-16)5-4-12(15)3/h4-8,11,17H,10H2,1-3H3
InChIKeyGEXADQDTJLBHJG-UHFFFAOYSA-N
XLogP3.26
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64770909
2,3-dimethyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64773599
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
3-[(1-ethylimidazol-2-yl)methylamino]-4-methylbenzonitrile
CID 62352424
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
CID 115997344
3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
CID 115872017
2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64772172
4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile
CID 55114175
4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 62103167
3-(furan-2-ylmethylamino)-4-methylbenzonitrile
CID 62103900
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile
CID 115481635

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile (CID 64772889) is 4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile is Cc1ccc(C#N)cc1NCc1ccn(C(C)C)n1.
What is the InChIKey of 4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile?
The InChIKey is GEXADQDTJLBHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-11(2)19-7-6-14(18-19)10-17-15-8-13(9-16)5-4-12(15)3/h4-8,11,17H,10H2,1-3H3.
What are the key properties of 4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile?
4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile has a molecular weight of 254.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 64772889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).