2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile

C14H16N4 — CID 83088857

IUPAC2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile
SMILESCc1nn(C)cc1C(C#N)NCc1ccccc1
InChIInChI=1S/C14H16N4/c1-11-13(10-18(2)17-11)14(8-15)16-9-12-6-4-3-5-7-12/h3-7,10,14,16H,9H2,1-2H3
InChIKeyKKGKNWGELRZPAW-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.08
Rot. Bonds4

About 2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile

2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile (PubChem CID 83088857) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile
PubChem CID83088857
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile
SMILESCc1nn(C)cc1C(C#N)NCc1ccccc1
InChIInChI=1S/C14H16N4/c1-11-13(10-18(2)17-11)14(8-15)16-9-12-6-4-3-5-7-12/h3-7,10,14,16H,9H2,1-2H3
InChIKeyKKGKNWGELRZPAW-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzylamino)-2-(2-methylphenyl)acetonitrile
CID 10490003
(2S)-2-(benzylamino)-2-phenylacetonitrile
CID 10619409
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
2-(benzylamino)-2-(3-methylthiophen-2-yl)acetonitrile
CID 61346177
2-[(4-fluorophenyl)methylamino]-2-(2-methylphenyl)acetonitrile
CID 82019693
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methyl-2-phenylpropan-1-amine
CID 65196878
4-[[1-(1,3-dimethylpyrazol-4-yl)ethylamino]methyl]-N-methylbenzamide
CID 63378518
(2R)-2-(benzylamino)propanenitrile
CID 28702462
N-benzyl-1-(1-ethyl-3-methylpyrazol-4-yl)ethanamine
CID 19625231
2-(benzylamino)-2-(5-bromo-2-fluorophenyl)acetonitrile
CID 54886867
(2R)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
CID 40975352
(2S)-2-(1,3-dimethylpyrazol-4-yl)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)acetonitrile
CID 40975351

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile (CID 83088857) is 2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile is Cc1nn(C)cc1C(C#N)NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile?
The InChIKey is KKGKNWGELRZPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-11-13(10-18(2)17-11)14(8-15)16-9-12-6-4-3-5-7-12/h3-7,10,14,16H,9H2,1-2H3.
What are the key properties of 2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile?
2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 83088857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).