4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole

C16H20Cl2N2 — CID 79453485

IUPAC4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole
SMILESCCn1cc(CC(CCl)(CCl)c2cccc(C)c2)cn1
InChIInChI=1S/C16H20Cl2N2/c1-3-20-10-14(9-19-20)8-16(11-17,12-18)15-6-4-5-13(2)7-15/h4-7,9-10H,3,8,11-12H2,1-2H3
InChIKeyISWXXKXUIJOCAJ-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.17
Rot. Bonds6

About 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole

4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole (PubChem CID 79453485) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole.

Molecular Properties

Compound Name4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole
PubChem CID79453485
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC Name4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole
SMILESCCn1cc(CC(CCl)(CCl)c2cccc(C)c2)cn1
InChIInChI=1S/C16H20Cl2N2/c1-3-20-10-14(9-19-20)8-16(11-17,12-18)15-6-4-5-13(2)7-15/h4-7,9-10H,3,8,11-12H2,1-2H3
InChIKeyISWXXKXUIJOCAJ-UHFFFAOYSA-N
XLogP4.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.17
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-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole
CID 79453666
1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
CID 79453481
4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole
CID 79456530
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-3-methylbenzene
CID 79453748
2-[(1-ethylpyrazol-4-yl)methyl]-2-phenylbutan-1-amine
CID 62723308
2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79450944
1-(1-ethylpyrazol-4-yl)-2-phenylpentan-2-amine
CID 62127656
4-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-1-ethylpyrazole
CID 112571071
N-[(1-ethylpyrazol-4-yl)methyl]-3-methylbenzamide
CID 19290566
1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
CID 79444033
4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole
CID 79456415
3-(1-ethylpyrazol-4-yl)-2-(3-methylphenyl)propanoic acid
CID 79436089

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole?
The IUPAC name of 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole (CID 79453485) is 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole.
What is the SMILES notation for 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole?
The canonical SMILES for 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole is CCn1cc(CC(CCl)(CCl)c2cccc(C)c2)cn1.
What is the InChIKey of 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole?
The InChIKey is ISWXXKXUIJOCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2/c1-3-20-10-14(9-19-20)8-16(11-17,12-18)15-6-4-5-13(2)7-15/h4-7,9-10H,3,8,11-12H2,1-2H3.
What are the key properties of 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole?
4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole has a molecular weight of 311.26 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole is sourced from PubChem (CID 79453485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).