3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile

C15H18N4 — CID 80689488

IUPAC3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile
SMILESCn1cc(CCNC(CC#N)c2ccccc2)cn1
InChIInChI=1S/C15H18N4/c1-19-12-13(11-18-19)8-10-17-15(7-9-16)14-5-3-2-4-6-14/h2-6,11-12,15,17H,7-8,10H2,1H3
InChIKeyXIJXKEJGBARVOV-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.21
Rot. Bonds6

About 3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile

3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile (PubChem CID 80689488) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile
PubChem CID80689488
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile
SMILESCn1cc(CCNC(CC#N)c2ccccc2)cn1
InChIInChI=1S/C15H18N4/c1-19-12-13(11-18-19)8-10-17-15(7-9-16)14-5-3-2-4-6-14/h2-6,11-12,15,17H,7-8,10H2,1H3
InChIKeyXIJXKEJGBARVOV-UHFFFAOYSA-N
XLogP2.21
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 79003234
3-[2-(2-methylphenyl)ethylamino]-3-phenylpropanenitrile
CID 79749127
3-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanenitrile
CID 62778213
1-(furan-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 80682343
1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682809
(1R)-1-(3-methoxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001791
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 80688821
1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682865
3-(pent-3-ynylamino)-3-phenylpropanenitrile
CID 116643737
3-[2-(1-methylpyrazol-4-yl)ethylamino]butan-2-ol
CID 80689060
2-[2-(1-methylpyrazol-4-yl)ethylamino]propan-1-ol
CID 103000884
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile?
The IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile (CID 80689488) is 3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile is Cn1cc(CCNC(CC#N)c2ccccc2)cn1.
What is the InChIKey of 3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile?
The InChIKey is XIJXKEJGBARVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-19-12-13(11-18-19)8-10-17-15(7-9-16)14-5-3-2-4-6-14/h2-6,11-12,15,17H,7-8,10H2,1H3.
What are the key properties of 3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile?
3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile has a molecular weight of 254.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile is sourced from PubChem (CID 80689488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).