5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole

C11H19ClN2 — CID 103018236

IUPAC5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole
SMILESCCC(C)(CCl)CCc1ccnn1C
InChIInChI=1S/C11H19ClN2/c1-4-11(2,9-12)7-5-10-6-8-13-14(10)3/h6,8H,4-5,7,9H2,1-3H3
InChIKeyIVJXYYBFHAZHRV-UHFFFAOYSA-N
MW214.74 g/mol
LogP3.01
Rot. Bonds5

About 5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole

5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole (PubChem CID 103018236) has the molecular formula C11H19ClN2 and a molecular weight of 214.74 g/mol. Its IUPAC name is 5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole
PubChem CID103018236
Molecular FormulaC11H19ClN2
Molecular Weight214.74 g/mol
Exact Mass214.12
IUPAC Name5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole
SMILESCCC(C)(CCl)CCc1ccnn1C
InChIInChI=1S/C11H19ClN2/c1-4-11(2,9-12)7-5-10-6-8-13-14(10)3/h6,8H,4-5,7,9H2,1-3H3
InChIKeyIVJXYYBFHAZHRV-UHFFFAOYSA-N
XLogP3.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 53.01
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-[3,3-bis(chloromethyl)pentyl]-1-methylpyrazole
CID 103018946
N-tert-butyl-2-ethyl-2-methyl-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014546
N,2-dimethyl-2-[2-(2-methylpyrazol-3-yl)ethyl]pentan-1-amine
CID 103014491
5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole
CID 103018999
2,2-dimethyl-4-(2-methylpyrazol-3-yl)butanenitrile
CID 103017223
1-methoxy-2-methyl-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103007080
2,2-diethyl-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005061
3-cyclopropyl-1-(2-methylpyrazol-3-yl)pentan-3-ol
CID 103006315
5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole
CID 103018409
4,4-dimethyl-6-(2-methylpyrazol-3-yl)hexan-2-ol
CID 103016020
1-chloro-5-(2-methylpyrazol-3-yl)-3-phenylpentan-3-ol
CID 103006901
3-(aminomethyl)-3-methyl-5-(2-methylpyrazol-3-yl)pentan-2-ol
CID 103017437

Frequently Asked Questions

What is the IUPAC name of 5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole?
The IUPAC name of 5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole (CID 103018236) is 5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole.
What is the SMILES notation for 5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole?
The canonical SMILES for 5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole is CCC(C)(CCl)CCc1ccnn1C.
What is the InChIKey of 5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole?
The InChIKey is IVJXYYBFHAZHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2/c1-4-11(2,9-12)7-5-10-6-8-13-14(10)3/h6,8H,4-5,7,9H2,1-3H3.
What are the key properties of 5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole?
5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole has a molecular weight of 214.74 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(chloromethyl)-3-methylpentyl]-1-methylpyrazole is sourced from PubChem (CID 103018236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).