3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile

C14H16N4 — CID 102805420

IUPAC3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile
SMILESCc1nn(C)cc1NCC(C#N)c1ccccc1
InChIInChI=1S/C14H16N4/c1-11-14(10-18(2)17-11)16-9-13(8-15)12-6-4-3-5-7-12/h3-7,10,13,16H,9H2,1-2H3
InChIKeyVCDQWNJEECCBIB-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.45
Rot. Bonds4

About 3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile

3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile (PubChem CID 102805420) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile
PubChem CID102805420
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile
SMILESCc1nn(C)cc1NCC(C#N)c1ccccc1
InChIInChI=1S/C14H16N4/c1-11-14(10-18(2)17-11)16-9-13(8-15)12-6-4-3-5-7-12/h3-7,10,13,16H,9H2,1-2H3
InChIKeyVCDQWNJEECCBIB-UHFFFAOYSA-N
XLogP2.45
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorobenzyl)-1H-pyrazol-4-amine
CID 4362222
1-Methyl-3-phenyl-1H-pyrazole
CID 137946
1-benzyl-1H-pyrazol-4-amine
CID 206694
4-(1H-pyrazol-1-ylmethyl)aniline
CID 2764412
(1-methyl-1H-pyrazol-5-yl)(phenyl)methanamine
CID 43817898
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-methylpyrazol-3-yl)aniline
CID 9816515
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methylpyrazol-3-yl)aniline
CID 9837963
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-ethylpyrazol-3-yl)aniline
CID 9838294
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-ethylpyrazol-3-yl)aniline
CID 10221066
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)aniline
CID 22493381
1-[4-[(S)-(benzylamino)-cyclohexylmethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 69925414
1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 71452494

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile (CID 102805420) is 3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile is Cc1nn(C)cc1NCC(C#N)c1ccccc1.
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile?
The InChIKey is VCDQWNJEECCBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-11-14(10-18(2)17-11)16-9-13(8-15)12-6-4-3-5-7-12/h3-7,10,13,16H,9H2,1-2H3.
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile?
3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile has a molecular weight of 240.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile is sourced from PubChem (CID 102805420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).