2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile

C9H12ClN3 — CID 103015098

IUPAC2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile
SMILESCn1cc(CCC(C#N)CCl)cn1
InChIInChI=1S/C9H12ClN3/c1-13-7-9(6-12-13)3-2-8(4-10)5-11/h6-8H,2-4H2,1H3
InChIKeyJBKBBPCLDIULBM-UHFFFAOYSA-N
MW197.67 g/mol
LogP1.73
Rot. Bonds4

About 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile

2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile (PubChem CID 103015098) has the molecular formula C9H12ClN3 and a molecular weight of 197.67 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile.

Molecular Properties

Compound Name2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile
PubChem CID103015098
Molecular FormulaC9H12ClN3
Molecular Weight197.67 g/mol
Exact Mass197.07
IUPAC Name2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile
SMILESCn1cc(CCC(C#N)CCl)cn1
InChIInChI=1S/C9H12ClN3/c1-13-7-9(6-12-13)3-2-8(4-10)5-11/h6-8H,2-4H2,1H3
InChIKeyJBKBBPCLDIULBM-UHFFFAOYSA-N
XLogP1.73
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile
CID 63214950
6-chloro-1-(1-methylpyrazol-4-yl)hexan-3-ol
CID 103008236
4-(4-chloropentyl)-1-methylpyrazole
CID 64514682
N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 62125869
4-(3-chloro-4-methoxybutyl)-1-methylpyrazole
CID 62320381
2-[4-[2-(1-methylpyrazol-4-yl)ethyl]piperazin-1-yl]pentanenitrile
CID 103002523
3-methyl-5-(1-methylpyrazol-4-yl)pentan-2-one
CID 103004218
4-(3-bromo-3-cyclopropylpropyl)-1-methylpyrazole
CID 63358314
2-hydroxy-4-(1-methylpyrazol-4-yl)butanal
CID 103006402
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
1-methyl-4-propylpyrazole;propane
CID 155742221
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile?
The IUPAC name of 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile (CID 103015098) is 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile.
What is the SMILES notation for 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile?
The canonical SMILES for 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile is Cn1cc(CCC(C#N)CCl)cn1.
What is the InChIKey of 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile?
The InChIKey is JBKBBPCLDIULBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3/c1-13-7-9(6-12-13)3-2-8(4-10)5-11/h6-8H,2-4H2,1H3.
What are the key properties of 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile?
2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile has a molecular weight of 197.67 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile is sourced from PubChem (CID 103015098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).