3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole

C11H19ClN2 — CID 82871627

IUPAC3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole
SMILESCC(C)CC(CCl)Cc1ccn(C)n1
InChIInChI=1S/C11H19ClN2/c1-9(2)6-10(8-12)7-11-4-5-14(3)13-11/h4-5,9-10H,6-8H2,1-3H3
InChIKeyHZWJSFGXZNPGMI-UHFFFAOYSA-N
MW214.74 g/mol
LogP2.86
Rot. Bonds5

About 3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole

3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole (PubChem CID 82871627) has the molecular formula C11H19ClN2 and a molecular weight of 214.74 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole
PubChem CID82871627
Molecular FormulaC11H19ClN2
Molecular Weight214.74 g/mol
Exact Mass214.12
IUPAC Name3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole
SMILESCC(C)CC(CCl)Cc1ccn(C)n1
InChIInChI=1S/C11H19ClN2/c1-9(2)6-10(8-12)7-11-4-5-14(3)13-11/h4-5,9-10H,6-8H2,1-3H3
InChIKeyHZWJSFGXZNPGMI-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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

4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpentan-1-amine
CID 82872101
4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-N-propylpentan-1-amine
CID 82872100
3-(3-chloro-2-methylbutyl)-1-methylpyrazole
CID 82876102
3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole
CID 82871632
3-(3-chloro-5-methylhexyl)-1-methylpyrazole
CID 82876738
3-(4-chloro-3-methylbutyl)-1-methylpyrazole
CID 82870525
4-methyl-5-(1-methylpyrazol-3-yl)pentan-2-ol
CID 82870755
4-methyl-5-(1-methylpyrazol-3-yl)pentan-2-amine
CID 82870753
N-methyl-2-[(1-methylpyrazol-3-yl)methyl]butan-1-amine
CID 82871294
2-[(1-methylpyrazol-3-yl)methyl]pentan-1-ol
CID 82871623
2-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpentan-1-amine
CID 82870709
N,3-dimethyl-1-(1-methylpyrazol-3-yl)butan-2-amine
CID 82877634

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole?
The IUPAC name of 3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole (CID 82871627) is 3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole.
What is the SMILES notation for 3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole?
The canonical SMILES for 3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole is CC(C)CC(CCl)Cc1ccn(C)n1.
What is the InChIKey of 3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole?
The InChIKey is HZWJSFGXZNPGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2/c1-9(2)6-10(8-12)7-11-4-5-14(3)13-11/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of 3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole?
3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole has a molecular weight of 214.74 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole is sourced from PubChem (CID 82871627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).