3-(3-chloro-5-methylhexyl)-1-methylpyrazole

C11H19ClN2 — CID 82876738

IUPAC3-(3-chloro-5-methylhexyl)-1-methylpyrazole
SMILESCC(C)CC(Cl)CCc1ccn(C)n1
InChIInChI=1S/C11H19ClN2/c1-9(2)8-10(12)4-5-11-6-7-14(3)13-11/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyJNZAIDCZMJRRPL-UHFFFAOYSA-N
MW214.74 g/mol
LogP3.01
Rot. Bonds5

About 3-(3-chloro-5-methylhexyl)-1-methylpyrazole

3-(3-chloro-5-methylhexyl)-1-methylpyrazole (PubChem CID 82876738) has the molecular formula C11H19ClN2 and a molecular weight of 214.74 g/mol. Its IUPAC name is 3-(3-chloro-5-methylhexyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(3-chloro-5-methylhexyl)-1-methylpyrazole
PubChem CID82876738
Molecular FormulaC11H19ClN2
Molecular Weight214.74 g/mol
Exact Mass214.12
IUPAC Name3-(3-chloro-5-methylhexyl)-1-methylpyrazole
SMILESCC(C)CC(Cl)CCc1ccn(C)n1
InChIInChI=1S/C11H19ClN2/c1-9(2)8-10(12)4-5-11-6-7-14(3)13-11/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyJNZAIDCZMJRRPL-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

3-(4-chloro-3-methylbutyl)-1-methylpyrazole
CID 82870525
4-(1-methylpyrazol-3-yl)butan-2-ol
CID 82875953
2-methyl-4-(1-methylpyrazol-3-yl)butanal
CID 82870516
3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole
CID 82871627
3-(3-bromopentyl)-1-methylpyrazole
CID 82877302
3-(3-chloro-2-methylbutyl)-1-methylpyrazole
CID 82876102
1-(1-methylpyrazol-3-yl)hexan-3-amine
CID 82869047
N-tert-butyl-2-methyl-4-(1-methylpyrazol-3-yl)butan-1-amine
CID 82870521
2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide
CID 106104407
4-methyl-1-(1-methylpyrazol-3-yl)-N-propylpentan-3-amine
CID 82870384
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82871684
3-(3-bromo-3-phenylpropyl)-1-methylpyrazole
CID 82877004

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylhexyl)-1-methylpyrazole?
The IUPAC name of 3-(3-chloro-5-methylhexyl)-1-methylpyrazole (CID 82876738) is 3-(3-chloro-5-methylhexyl)-1-methylpyrazole.
What is the SMILES notation for 3-(3-chloro-5-methylhexyl)-1-methylpyrazole?
The canonical SMILES for 3-(3-chloro-5-methylhexyl)-1-methylpyrazole is CC(C)CC(Cl)CCc1ccn(C)n1.
What is the InChIKey of 3-(3-chloro-5-methylhexyl)-1-methylpyrazole?
The InChIKey is JNZAIDCZMJRRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2/c1-9(2)8-10(12)4-5-11-6-7-14(3)13-11/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 3-(3-chloro-5-methylhexyl)-1-methylpyrazole?
3-(3-chloro-5-methylhexyl)-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 3-(3-chloro-5-methylhexyl)-1-methylpyrazole is sourced from PubChem (CID 82876738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).