2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile

C16H20N4 — CID 116692705

IUPAC2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile
SMILESCCCNC(C#N)(CCn1cccn1)c1ccccc1
InChIInChI=1S/C16H20N4/c1-2-10-18-16(14-17,15-7-4-3-5-8-15)9-13-20-12-6-11-19-20/h3-8,11-12,18H,2,9-10,13H2,1H3
InChIKeyYJXPUQPVNGHMRS-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.69
Rot. Bonds7

About 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile

2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile (PubChem CID 116692705) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile.

Molecular Properties

Compound Name2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile
PubChem CID116692705
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile
SMILESCCCNC(C#N)(CCn1cccn1)c1ccccc1
InChIInChI=1S/C16H20N4/c1-2-10-18-16(14-17,15-7-4-3-5-8-15)9-13-20-12-6-11-19-20/h3-8,11-12,18H,2,9-10,13H2,1H3
InChIKeyYJXPUQPVNGHMRS-UHFFFAOYSA-N
XLogP2.69
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid
CID 116693975
4-[ethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692371
4-(2-ethoxyethoxy)-2-phenyl-2-(propylamino)butanenitrile
CID 116692830
4-[methyl(propan-2-yl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692325
4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692672
4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile
CID 116693472
2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile
CID 116693102
2-(ethylamino)-2-phenyl-4-piperidin-1-ylbutanenitrile
CID 116692329
3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
CID 63120186
3-(2-cyclopropylethoxy)-2-phenyl-2-(propylamino)propanenitrile
CID 106204090
4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116692718
2-(ethylamino)-2-phenyl-4-(2-propoxyethoxy)butanenitrile
CID 116692980

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile?
The IUPAC name of 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile (CID 116692705) is 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile.
What is the SMILES notation for 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile?
The canonical SMILES for 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile is CCCNC(C#N)(CCn1cccn1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile?
The InChIKey is YJXPUQPVNGHMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-2-10-18-16(14-17,15-7-4-3-5-8-15)9-13-20-12-6-11-19-20/h3-8,11-12,18H,2,9-10,13H2,1H3.
What are the key properties of 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile?
2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile has a molecular weight of 268.36 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile is sourced from PubChem (CID 116692705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).