4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile

C12H10ClN3 — CID 75480452

IUPAC4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile
SMILESCn1cc(CCl)c(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C12H10ClN3/c1-16-8-11(6-13)12(15-16)10-4-2-9(7-14)3-5-10/h2-5,8H,6H2,1H3
InChIKeyJMHMAMAIEVDBQZ-UHFFFAOYSA-N
MW231.69 g/mol
LogP2.70
Rot. Bonds2

About 4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile

4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile (PubChem CID 75480452) has the molecular formula C12H10ClN3 and a molecular weight of 231.69 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile
PubChem CID75480452
Molecular FormulaC12H10ClN3
Molecular Weight231.69 g/mol
Exact Mass231.06
IUPAC Name4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile
SMILESCn1cc(CCl)c(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C12H10ClN3/c1-16-8-11(6-13)12(15-16)10-4-2-9(7-14)3-5-10/h2-5,8H,6H2,1H3
InChIKeyJMHMAMAIEVDBQZ-UHFFFAOYSA-N
XLogP2.70
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile (CID 75480452) is 4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile is Cn1cc(CCl)c(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile?
The InChIKey is JMHMAMAIEVDBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3/c1-16-8-11(6-13)12(15-16)10-4-2-9(7-14)3-5-10/h2-5,8H,6H2,1H3.
What are the key properties of 4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile?
4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile has a molecular weight of 231.69 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 75480452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).