4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile

C15H18N4 — CID 79484688

IUPAC4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
SMILESCC(C)CNCc1cn[nH]c1-c1ccc(C#N)cc1
InChIInChI=1S/C15H18N4/c1-11(2)8-17-9-14-10-18-19-15(14)13-5-3-12(7-16)4-6-13/h3-6,10-11,17H,8-9H2,1-2H3,(H,18,19)
InChIKeyBTBOORRGGLAGTO-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.69
Rot. Bonds5

About 4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile

4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile (PubChem CID 79484688) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
PubChem CID79484688
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
SMILESCC(C)CNCc1cn[nH]c1-c1ccc(C#N)cc1
InChIInChI=1S/C15H18N4/c1-11(2)8-17-9-14-10-18-19-15(14)13-5-3-12(7-16)4-6-13/h3-6,10-11,17H,8-9H2,1-2H3,(H,18,19)
InChIKeyBTBOORRGGLAGTO-UHFFFAOYSA-N
XLogP2.69
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 17461528
4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
CID 79485589
2-methyl-N-[[5-(4-propoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79490650
2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine;oxalic acid
CID 17461527
N-[[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484850
N-[[5-(1-ethylpyrazol-4-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79485662
N-[[5-(3-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79485264
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 78959687
N-[[5-(4-fluoro-3,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484518
1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 3969875
N-[[5-(2,3-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79485017
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 146733715

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile (CID 79484688) is 4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile is CC(C)CNCc1cn[nH]c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile?
The InChIKey is BTBOORRGGLAGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-11(2)8-17-9-14-10-18-19-15(14)13-5-3-12(7-16)4-6-13/h3-6,10-11,17H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile?
4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile has a molecular weight of 254.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 79484688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).