2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile

C15H18N4 — CID 103851222

IUPAC2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile
SMILESCc1[nH]ncc1CCCNCc1ccccc1C#N
InChIInChI=1S/C15H18N4/c1-12-14(11-18-19-12)7-4-8-17-10-15-6-3-2-5-13(15)9-16/h2-3,5-6,11,17H,4,7-8,10H2,1H3,(H,18,19)
InChIKeyDOQFEFCPOOFMCJ-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.31
Rot. Bonds6

About 2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile

2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile (PubChem CID 103851222) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile
PubChem CID103851222
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile
SMILESCc1[nH]ncc1CCCNCc1ccccc1C#N
InChIInChI=1S/C15H18N4/c1-12-14(11-18-19-12)7-4-8-17-10-15-6-3-2-5-13(15)9-16/h2-3,5-6,11,17H,4,7-8,10H2,1H3,(H,18,19)
InChIKeyDOQFEFCPOOFMCJ-UHFFFAOYSA-N
XLogP2.31
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol
CID 112554057
N-[(2,3-difluorophenyl)methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 63668247
4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol
CID 103953159
3-(5-methyl-1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propan-1-amine
CID 80648893
N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide
CID 103616089
2-[(4-aminobutylamino)methyl]benzonitrile
CID 107935930
2-cyano-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-phenylacetamide
CID 62878662
2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile
CID 143173601
3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 62040035
N-[[3-(difluoromethyl)phenyl]methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 115526450
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 60761958
1-(4-cyanophenyl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 34695025

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile?
The IUPAC name of 2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile (CID 103851222) is 2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile is Cc1[nH]ncc1CCCNCc1ccccc1C#N.
What is the InChIKey of 2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile?
The InChIKey is DOQFEFCPOOFMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-12-14(11-18-19-12)7-4-8-17-10-15-6-3-2-5-13(15)9-16/h2-3,5-6,11,17H,4,7-8,10H2,1H3,(H,18,19).
What are the key properties of 2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile?
2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile has a molecular weight of 254.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile is sourced from PubChem (CID 103851222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).