4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile

C17H22N4 — CID 116692718

IUPAC4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
SMILESCc1cnn(CCC(C#N)(NC(C)C)c2ccccc2)c1
InChIInChI=1S/C17H22N4/c1-14(2)20-17(13-18,16-7-5-4-6-8-16)9-10-21-12-15(3)11-19-21/h4-8,11-12,14,20H,9-10H2,1-3H3
InChIKeyGNWIUTUBOCHXET-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.00
Rot. Bonds6

About 4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile

4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 116692718) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
PubChem CID116692718
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
SMILESCc1cnn(CCC(C#N)(NC(C)C)c2ccccc2)c1
InChIInChI=1S/C17H22N4/c1-14(2)20-17(13-18,16-7-5-4-6-8-16)9-10-21-12-15(3)11-19-21/h4-8,11-12,14,20H,9-10H2,1-3H3
InChIKeyGNWIUTUBOCHXET-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-4-(4-methylpyrazol-1-yl)butanenitrile
CID 65256648
2-methyl-4-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)butan-1-ol
CID 64811325
4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 106924647
2-amino-4-(4-methylpyrazol-1-yl)-2-phenylbutan-1-ol
CID 116695357
methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate
CID 116694011
4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693027
2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid
CID 116694007
2-cyclopropyl-3-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)propanenitrile
CID 63906887
2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile
CID 116692705
3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 66227659
4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693417
3-[2-(dimethylamino)ethyl-methylamino]-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 63698566

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile (CID 116692718) is 4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile is Cc1cnn(CCC(C#N)(NC(C)C)c2ccccc2)c1.
What is the InChIKey of 4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is GNWIUTUBOCHXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-14(2)20-17(13-18,16-7-5-4-6-8-16)9-10-21-12-15(3)11-19-21/h4-8,11-12,14,20H,9-10H2,1-3H3.
What are the key properties of 4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile?
4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 282.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 116692718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).