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

C17H22N4 — CID 43647905

IUPAC3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
SMILESCCCNCc1c(C)nn(Cc2cccc(C#N)c2)c1C
InChIInChI=1S/C17H22N4/c1-4-8-19-11-17-13(2)20-21(14(17)3)12-16-7-5-6-15(9-16)10-18/h5-7,9,19H,4,8,11-12H2,1-3H3
InChIKeyQRMPKKBWWQPQDA-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.92
Rot. Bonds6

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

3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile (PubChem CID 43647905) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
PubChem CID43647905
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
SMILESCCCNCc1c(C)nn(Cc2cccc(C#N)c2)c1C
InChIInChI=1S/C17H22N4/c1-4-8-19-11-17-13(2)20-21(14(17)3)12-16-7-5-6-15(9-16)10-18/h5-7,9,19H,4,8,11-12H2,1-3H3
InChIKeyQRMPKKBWWQPQDA-UHFFFAOYSA-N
XLogP2.92
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647689
3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 43647357
3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 106719183
3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 102669402
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
4-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647628
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82912440
N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43659086
3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile
CID 43647744
1-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647688
methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 97157407
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]pentan-2-ol
CID 111118765

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile (CID 43647905) is 3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile is CCCNCc1c(C)nn(Cc2cccc(C#N)c2)c1C.
What is the InChIKey of 3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is QRMPKKBWWQPQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-4-8-19-11-17-13(2)20-21(14(17)3)12-16-7-5-6-15(9-16)10-18/h5-7,9,19H,4,8,11-12H2,1-3H3.
What are the key properties of 3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile?
3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 282.39 g/mol, XLogP of 2.92, 6 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-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 43647905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).