3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile

C15H18N4 — CID 43647689

IUPAC3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
SMILESCNCc1c(C)nn(Cc2cccc(C#N)c2)c1C
InChIInChI=1S/C15H18N4/c1-11-15(9-17-3)12(2)19(18-11)10-14-6-4-5-13(7-14)8-16/h4-7,17H,9-10H2,1-3H3
InChIKeyHXHFEGDKDSPVED-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.14
Rot. Bonds4

About 3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile

3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile (PubChem CID 43647689) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
PubChem CID43647689
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
SMILESCNCc1c(C)nn(Cc2cccc(C#N)c2)c1C
InChIInChI=1S/C15H18N4/c1-11-15(9-17-3)12(2)19(18-11)10-14-6-4-5-13(7-14)8-16/h4-7,17H,9-10H2,1-3H3
InChIKeyHXHFEGDKDSPVED-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647905
3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 43647357
4-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647628
1-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647688
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82912440
methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 97157407
1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 114930879
1-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]-N-methylmethanamine
CID 43647714
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
N-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 43648088

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile (CID 43647689) is 3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile is CNCc1c(C)nn(Cc2cccc(C#N)c2)c1C.
What is the InChIKey of 3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is HXHFEGDKDSPVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-11-15(9-17-3)12(2)19(18-11)10-14-6-4-5-13(7-14)8-16/h4-7,17H,9-10H2,1-3H3.
What are the key properties of 3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile?
3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 254.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 43647689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).