5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole

C13H13Cl2FN2 — CID 43333742

IUPAC5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole
SMILESCCCc1nn(-c2ccc(F)cc2)c(Cl)c1CCl
InChIInChI=1S/C13H13Cl2FN2/c1-2-3-12-11(8-14)13(15)18(17-12)10-6-4-9(16)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyKDDUMGDJSHOYRB-UHFFFAOYSA-N
MW287.17 g/mol
LogP4.36
Rot. Bonds4

About 5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole

5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole (PubChem CID 43333742) has the molecular formula C13H13Cl2FN2 and a molecular weight of 287.17 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole
PubChem CID43333742
Molecular FormulaC13H13Cl2FN2
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole
SMILESCCCc1nn(-c2ccc(F)cc2)c(Cl)c1CCl
InChIInChI=1S/C13H13Cl2FN2/c1-2-3-12-11(8-14)13(15)18(17-12)10-6-4-9(16)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyKDDUMGDJSHOYRB-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
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-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]pyridine
CID 43543145
[5-chloro-1-(4-methoxyphenyl)-3-propylpyrazol-4-yl]methanol
CID 63173050
5-chloro-4-(chloromethyl)-1-methyl-3-propylpyrazole
CID 43156574
[1-(4-fluorophenyl)-5-propyltriazol-4-yl]methanol
CID 56686734
5-chloro-1-(4-methylphenyl)-3-propylpyrazole-4-carboxylic acid
CID 43328310
3-butyl-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5018140
5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonitrile
CID 16767663
1-(4-fluorophenyl)-4-(4-methylphenyl)-3-propylpyrazole
CID 142867371
5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile
CID 63788616
1-(4-chlorophenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3930780
[5-butyl-1-(4-fluorophenyl)triazol-4-yl]methanol
CID 82196737
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3796958

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole (CID 43333742) is 5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole is CCCc1nn(-c2ccc(F)cc2)c(Cl)c1CCl.
What is the InChIKey of 5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole?
The InChIKey is KDDUMGDJSHOYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2/c1-2-3-12-11(8-14)13(15)18(17-12)10-6-4-9(16)5-7-10/h4-7H,2-3,8H2,1H3.
What are the key properties of 5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole?
5-chloro-4-(chloromethyl)-1-(4-fluorophenyl)-3-propylpyrazole has a molecular weight of 287.17 g/mol, XLogP of 4.36, 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)-1-(4-fluorophenyl)-3-propylpyrazole is sourced from PubChem (CID 43333742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).