3-(3-chloro-2-methylbutyl)-1-methylpyrazole

C9H15ClN2 — CID 82876102

IUPAC3-(3-chloro-2-methylbutyl)-1-methylpyrazole
SMILESCC(Cl)C(C)Cc1ccn(C)n1
InChIInChI=1S/C9H15ClN2/c1-7(8(2)10)6-9-4-5-12(3)11-9/h4-5,7-8H,6H2,1-3H3
InChIKeyRWFSITBOVITDTO-UHFFFAOYSA-N
MW186.69 g/mol
LogP2.23
Rot. Bonds3

About 3-(3-chloro-2-methylbutyl)-1-methylpyrazole

3-(3-chloro-2-methylbutyl)-1-methylpyrazole (PubChem CID 82876102) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 3-(3-chloro-2-methylbutyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(3-chloro-2-methylbutyl)-1-methylpyrazole
PubChem CID82876102
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name3-(3-chloro-2-methylbutyl)-1-methylpyrazole
SMILESCC(Cl)C(C)Cc1ccn(C)n1
InChIInChI=1S/C9H15ClN2/c1-7(8(2)10)6-9-4-5-12(3)11-9/h4-5,7-8H,6H2,1-3H3
InChIKeyRWFSITBOVITDTO-UHFFFAOYSA-N
XLogP2.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

N-[3-methyl-4-(1-methylpyrazol-3-yl)butan-2-yl]cyclopropanamine
CID 82870614
2,3-dimethyl-4-(1-methylpyrazol-3-yl)butanoic acid
CID 82882518
N,3-dimethyl-1-(1-methylpyrazol-3-yl)butan-2-amine
CID 82877634
N-ethyl-2,3-dimethyl-4-(1-methylpyrazol-3-yl)butan-1-amine
CID 82882880
3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole
CID 82871627
4-methyl-3-[(1-methylpyrazol-3-yl)methyl]pentan-2-amine
CID 82868697
4-methyl-5-(1-methylpyrazol-3-yl)pentan-2-amine
CID 82870753
4-methyl-5-(1-methylpyrazol-3-yl)pentan-2-ol
CID 82870755
3-methyl-2-[(1-methylpyrazol-3-yl)methyl]butan-1-amine
CID 82878052
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82871684
[3-methyl-1-(1-methylpyrazol-3-yl)pentan-2-yl]hydrazine
CID 105219619
3-(3-chloro-5-methylhexyl)-1-methylpyrazole
CID 82876738

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylbutyl)-1-methylpyrazole?
The IUPAC name of 3-(3-chloro-2-methylbutyl)-1-methylpyrazole (CID 82876102) is 3-(3-chloro-2-methylbutyl)-1-methylpyrazole.
What is the SMILES notation for 3-(3-chloro-2-methylbutyl)-1-methylpyrazole?
The canonical SMILES for 3-(3-chloro-2-methylbutyl)-1-methylpyrazole is CC(Cl)C(C)Cc1ccn(C)n1.
What is the InChIKey of 3-(3-chloro-2-methylbutyl)-1-methylpyrazole?
The InChIKey is RWFSITBOVITDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c1-7(8(2)10)6-9-4-5-12(3)11-9/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 3-(3-chloro-2-methylbutyl)-1-methylpyrazole?
3-(3-chloro-2-methylbutyl)-1-methylpyrazole has a molecular weight of 186.69 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylbutyl)-1-methylpyrazole is sourced from PubChem (CID 82876102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).