5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole

C13H13Cl2FN2 — CID 63279061

IUPAC5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole
SMILESCCc1nn(Cc2cccc(F)c2)c(Cl)c1CCl
InChIInChI=1S/C13H13Cl2FN2/c1-2-12-11(7-14)13(15)18(17-12)8-9-4-3-5-10(16)6-9/h3-6H,2,7-8H2,1H3
InChIKeyLAFALTVIYRNLBA-UHFFFAOYSA-N
MW287.17 g/mol
LogP4.03
Rot. Bonds4

About 5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole

5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole (PubChem CID 63279061) has the molecular formula C13H13Cl2FN2 and a molecular weight of 287.17 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole
PubChem CID63279061
Molecular FormulaC13H13Cl2FN2
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole
SMILESCCc1nn(Cc2cccc(F)c2)c(Cl)c1CCl
InChIInChI=1S/C13H13Cl2FN2/c1-2-12-11(7-14)13(15)18(17-12)8-9-4-3-5-10(16)6-9/h3-6H,2,7-8H2,1H3
InChIKeyLAFALTVIYRNLBA-UHFFFAOYSA-N
XLogP4.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 54.03
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

5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole
CID 63279022
[5-chloro-1-[(3-chlorophenyl)methyl]-3-ethylpyrazol-4-yl]methanol
CID 55172991
[1-[(3-chlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanol
CID 82697489
5-chloro-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole
CID 66014899
4-(chloromethyl)-3,5-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrazole
CID 114349051
2-[1-[(3-chlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]-N-methylethanamine
CID 79223129
4-bromo-6-chloro-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 132587726
3-chloro-5-ethyl-4-[(3-fluorophenyl)methyl]-1,2,4-triazole
CID 63384652
2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid
CID 115068562
[1-[(3-bromophenyl)methyl]-5-chloro-3-propylpyrazol-4-yl]methanol
CID 55170494
1-[3,5-diethyl-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 82697339
4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole
CID 66438838

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole (CID 63279061) is 5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole is CCc1nn(Cc2cccc(F)c2)c(Cl)c1CCl.
What is the InChIKey of 5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole?
The InChIKey is LAFALTVIYRNLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2/c1-2-12-11(7-14)13(15)18(17-12)8-9-4-3-5-10(16)6-9/h3-6H,2,7-8H2,1H3.
What are the key properties of 5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole?
5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole has a molecular weight of 287.17 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]pyrazole is sourced from PubChem (CID 63279061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).