4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile

C17H22N4 — CID 62719124

IUPAC4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)CNCCCc1cnn(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C17H22N4/c1-14(2)11-19-9-3-4-16-12-20-21(13-16)17-7-5-15(10-18)6-8-17/h5-8,12-14,19H,3-4,9,11H2,1-2H3
InChIKeyIOIRYBCLVUJJDY-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.92
Rot. Bonds7

About 4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile

4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile (PubChem CID 62719124) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile
PubChem CID62719124
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)CNCCCc1cnn(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C17H22N4/c1-14(2)11-19-9-3-4-16-12-20-21(13-16)17-7-5-15(10-18)6-8-17/h5-8,12-14,19H,3-4,9,11H2,1-2H3
InChIKeyIOIRYBCLVUJJDY-UHFFFAOYSA-N
XLogP2.92
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

4-[4-[3-(tert-butylamino)propyl]pyrazol-1-yl]benzonitrile
CID 62719123
2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]propan-1-amine
CID 60760084
2-methyl-N-[3-(1-pyridin-2-ylpyrazol-4-yl)propyl]propan-1-amine
CID 55111261
3-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]propanenitrile
CID 55111453
N-[3-[1-(4-fluoro-2-methylphenyl)pyrazol-4-yl]propyl]-2-methylpropan-1-amine
CID 63859472
3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile
CID 62719315
3-[1-(4-methylphenyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62718617
4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile
CID 86088011
N-methyl-3-[1-(4-nitrophenyl)pyrazol-4-yl]propan-1-amine
CID 62718939
4-(4-hydroxypyrazol-1-yl)benzonitrile
CID 131539242
3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile
CID 61272507
3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62719469

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile (CID 62719124) is 4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile is CC(C)CNCCCc1cnn(-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile?
The InChIKey is IOIRYBCLVUJJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-14(2)11-19-9-3-4-16-12-20-21(13-16)17-7-5-15(10-18)6-8-17/h5-8,12-14,19H,3-4,9,11H2,1-2H3.
What are the key properties of 4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile?
4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile has a molecular weight of 282.39 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-methylpropylamino)propyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 62719124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).