5-(3-chlorobutyl)-1-methylpyrazole

C8H13ClN2 — CID 64514221

IUPAC5-(3-chlorobutyl)-1-methylpyrazole
SMILESCC(Cl)CCc1ccnn1C
InChIInChI=1S/C8H13ClN2/c1-7(9)3-4-8-5-6-10-11(8)2/h5-7H,3-4H2,1-2H3
InChIKeyVNHZUSPUYSCTET-UHFFFAOYSA-N
MW172.66 g/mol
LogP1.98
Rot. Bonds3

About 5-(3-chlorobutyl)-1-methylpyrazole

5-(3-chlorobutyl)-1-methylpyrazole (PubChem CID 64514221) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 5-(3-chlorobutyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-(3-chlorobutyl)-1-methylpyrazole
PubChem CID64514221
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name5-(3-chlorobutyl)-1-methylpyrazole
SMILESCC(Cl)CCc1ccnn1C
InChIInChI=1S/C8H13ClN2/c1-7(9)3-4-8-5-6-10-11(8)2/h5-7H,3-4H2,1-2H3
InChIKeyVNHZUSPUYSCTET-UHFFFAOYSA-N
XLogP1.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromobutyl)-1-methylpyrazole
CID 64509819
5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole
CID 103019011
5-(5-bromo-3-methylhexyl)-1-methylpyrazole
CID 103016082
2-methyl-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005024
1-(2-methylpyrazol-3-yl)pentan-3-ol
CID 64516316
5-(2-methylpyrazol-3-yl)pentan-2-amine
CID 103004310
1-(2-methylpyrazol-3-yl)pentan-3-amine
CID 64505334
2-methyl-6-(2-methylpyrazol-3-yl)hexan-3-ol
CID 103013814
1-(2-methylpyrazol-3-yl)hexane-3,4-diol
CID 103454643
4-methoxy-1-(2-methylpyrazol-3-yl)pentan-3-ol
CID 103008347
4-(2-methylpyrazol-3-yl)-1-propan-2-ylsulfanylbutan-2-amine
CID 103010442
2,3-dimethyl-5-(2-methylpyrazol-3-yl)-N-propan-2-ylpentan-1-amine
CID 103019834

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorobutyl)-1-methylpyrazole?
The IUPAC name of 5-(3-chlorobutyl)-1-methylpyrazole (CID 64514221) is 5-(3-chlorobutyl)-1-methylpyrazole.
What is the SMILES notation for 5-(3-chlorobutyl)-1-methylpyrazole?
The canonical SMILES for 5-(3-chlorobutyl)-1-methylpyrazole is CC(Cl)CCc1ccnn1C.
What is the InChIKey of 5-(3-chlorobutyl)-1-methylpyrazole?
The InChIKey is VNHZUSPUYSCTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-7(9)3-4-8-5-6-10-11(8)2/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-(3-chlorobutyl)-1-methylpyrazole?
5-(3-chlorobutyl)-1-methylpyrazole has a molecular weight of 172.66 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorobutyl)-1-methylpyrazole is sourced from PubChem (CID 64514221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).