2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile

C18H16N4 — CID 75522343

IUPAC2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile
SMILESN#CCc1ccc(NCc2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H16N4/c19-11-10-14-6-8-16(9-7-14)20-13-17-12-18(22-21-17)15-4-2-1-3-5-15/h1-9,12,20H,10,13H2,(H,21,22)
InChIKeyGDZNSHXGJAZODA-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.75
Rot. Bonds5

About 2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile

2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile (PubChem CID 75522343) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile
PubChem CID75522343
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile
SMILESN#CCc1ccc(NCc2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H16N4/c19-11-10-14-6-8-16(9-7-14)20-13-17-12-18(22-21-17)15-4-2-1-3-5-15/h1-9,12,20H,10,13H2,(H,21,22)
InChIKeyGDZNSHXGJAZODA-UHFFFAOYSA-N
XLogP3.75
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43231833
4-[[4-(cyanomethyl)anilino]methyl]benzoic acid
CID 62301512
2-[4-[(2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43231857
2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]acetonitrile
CID 43231843
2-[4-(quinolin-2-ylmethylamino)phenyl]acetonitrile
CID 60673249
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
2-(2-amino-6-phenyl-4-pyridinyl)acetonitrile
CID 131378395
N-[(3-phenyl-1H-pyrazol-5-yl)methyl]cyclopropanamine
CID 62111862
2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile
CID 60681635
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025
N-[(4-phenylphenyl)methyl]aniline
CID 10658964

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile (CID 75522343) is 2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile is N#CCc1ccc(NCc2cc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of 2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile?
The InChIKey is GDZNSHXGJAZODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c19-11-10-14-6-8-16(9-7-14)20-13-17-12-18(22-21-17)15-4-2-1-3-5-15/h1-9,12,20H,10,13H2,(H,21,22).
What are the key properties of 2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile?
2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-phenyl-1H-pyrazol-5-yl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 75522343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).