4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole

C13H23ClN2 — CID 83168709

IUPAC4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole
SMILESCc1nn(CCCC(C)C)c(C)c1C(C)Cl
InChIInChI=1S/C13H23ClN2/c1-9(2)7-6-8-16-12(5)13(10(3)14)11(4)15-16/h9-10H,6-8H2,1-5H3
InChIKeyCDNICKYBWNVRMK-UHFFFAOYSA-N
MW242.79 g/mol
LogP4.24
Rot. Bonds5

About 4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole

4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole (PubChem CID 83168709) has the molecular formula C13H23ClN2 and a molecular weight of 242.79 g/mol. Its IUPAC name is 4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole
PubChem CID83168709
Molecular FormulaC13H23ClN2
Molecular Weight242.79 g/mol
Exact Mass242.15
IUPAC Name4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole
SMILESCc1nn(CCCC(C)C)c(C)c1C(C)Cl
InChIInChI=1S/C13H23ClN2/c1-9(2)7-6-8-16-12(5)13(10(3)14)11(4)15-16/h9-10H,6-8H2,1-5H3
InChIKeyCDNICKYBWNVRMK-UHFFFAOYSA-N
XLogP4.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.79
LogP ≤ 54.24
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-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole
CID 62731648
4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
CID 106730667
4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole
CID 62731294
N-[2-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]propyl]cyclopropanamine
CID 79225433
N-[2-[3,5-dimethyl-1-(4-methylpentyl)pyrazol-4-yl]ethyl]-2-methylpropan-1-amine
CID 83168483
4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole
CID 62729832
1-(1-butyl-3,5-dimethylpyrazol-4-yl)-N-ethylethanamine
CID 62731001
4-(1-chloropropyl)-1-(2-methoxyethyl)-3,5-dimethylpyrazole
CID 62730924
5-(1-chloroethyl)-1-ethyl-3-methyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazole
CID 79307632
4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole
CID 103139492
1-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole
CID 62731102
1-[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 80693840

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole?
The IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole (CID 83168709) is 4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole is Cc1nn(CCCC(C)C)c(C)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole?
The InChIKey is CDNICKYBWNVRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2/c1-9(2)7-6-8-16-12(5)13(10(3)14)11(4)15-16/h9-10H,6-8H2,1-5H3.
What are the key properties of 4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole?
4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole has a molecular weight of 242.79 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole is sourced from PubChem (CID 83168709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).