2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile

C12H12N4 — CID 59325557

IUPAC2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
SMILESCn1cc(-c2cc(N)cc(CC#N)c2)cn1
InChIInChI=1S/C12H12N4/c1-16-8-11(7-15-16)10-4-9(2-3-13)5-12(14)6-10/h4-8H,2,14H2,1H3
InChIKeyHGTPHPREHMZFJW-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.74
Rot. Bonds2

About 2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile

2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile (PubChem CID 59325557) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
PubChem CID59325557
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
SMILESCn1cc(-c2cc(N)cc(CC#N)c2)cn1
InChIInChI=1S/C12H12N4/c1-16-8-11(7-15-16)10-4-9(2-3-13)5-12(14)6-10/h4-8H,2,14H2,1H3
InChIKeyHGTPHPREHMZFJW-UHFFFAOYSA-N
XLogP1.74
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile (CID 59325557) is 2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile is Cn1cc(-c2cc(N)cc(CC#N)c2)cn1.
What is the InChIKey of 2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile?
The InChIKey is HGTPHPREHMZFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-16-8-11(7-15-16)10-4-9(2-3-13)5-12(14)6-10/h4-8H,2,14H2,1H3.
What are the key properties of 2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile?
2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile has a molecular weight of 212.26 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile is sourced from PubChem (CID 59325557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).