3-(4-chloro-3-methylbutyl)-1-methylpyrazole

C9H15ClN2 — CID 82870525

IUPAC3-(4-chloro-3-methylbutyl)-1-methylpyrazole
SMILESCC(CCl)CCc1ccn(C)n1
InChIInChI=1S/C9H15ClN2/c1-8(7-10)3-4-9-5-6-12(2)11-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyKQZVBAMWMFYUIN-UHFFFAOYSA-N
MW186.69 g/mol
LogP2.23
Rot. Bonds4

About 3-(4-chloro-3-methylbutyl)-1-methylpyrazole

3-(4-chloro-3-methylbutyl)-1-methylpyrazole (PubChem CID 82870525) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 3-(4-chloro-3-methylbutyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(4-chloro-3-methylbutyl)-1-methylpyrazole
PubChem CID82870525
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name3-(4-chloro-3-methylbutyl)-1-methylpyrazole
SMILESCC(CCl)CCc1ccn(C)n1
InChIInChI=1S/C9H15ClN2/c1-8(7-10)3-4-9-5-6-12(2)11-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyKQZVBAMWMFYUIN-UHFFFAOYSA-N
XLogP2.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 52.23
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-(1-methylpyrazol-3-yl)butan-2-ol
CID 82875953
3-(3-chloro-5-methylhexyl)-1-methylpyrazole
CID 82876738
N-tert-butyl-2-methyl-4-(1-methylpyrazol-3-yl)butan-1-amine
CID 82870521
2-methyl-4-(1-methylpyrazol-3-yl)butanal
CID 82870516
3-(3-bromopentyl)-1-methylpyrazole
CID 82877302
3-(3-bromo-3-phenylpropyl)-1-methylpyrazole
CID 82877004
1-(1-methylpyrazol-3-yl)hexan-3-amine
CID 82869047
3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole
CID 82871627
4-methyl-1-(1-methylpyrazol-3-yl)-N-propylpentan-3-amine
CID 82870384
3-(3-chloro-2-methylbutyl)-1-methylpyrazole
CID 82876102
2,2-dimethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 106104206
2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide
CID 106104407

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylbutyl)-1-methylpyrazole?
The IUPAC name of 3-(4-chloro-3-methylbutyl)-1-methylpyrazole (CID 82870525) is 3-(4-chloro-3-methylbutyl)-1-methylpyrazole.
What is the SMILES notation for 3-(4-chloro-3-methylbutyl)-1-methylpyrazole?
The canonical SMILES for 3-(4-chloro-3-methylbutyl)-1-methylpyrazole is CC(CCl)CCc1ccn(C)n1.
What is the InChIKey of 3-(4-chloro-3-methylbutyl)-1-methylpyrazole?
The InChIKey is KQZVBAMWMFYUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c1-8(7-10)3-4-9-5-6-12(2)11-9/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 3-(4-chloro-3-methylbutyl)-1-methylpyrazole?
3-(4-chloro-3-methylbutyl)-1-methylpyrazole has a molecular weight of 186.69 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylbutyl)-1-methylpyrazole is sourced from PubChem (CID 82870525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).