4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole

C14H15Cl2FN2 — CID 103041271

IUPAC4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(Cc2ccc(F)c(Cl)c2)c(C)c1C(C)Cl
InChIInChI=1S/C14H15Cl2FN2/c1-8(15)14-9(2)18-19(10(14)3)7-11-4-5-13(17)12(16)6-11/h4-6,8H,7H2,1-3H3
InChIKeyFDMGVTYAKJBIEY-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.64
Rot. Bonds3

About 4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole

4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole (PubChem CID 103041271) has the molecular formula C14H15Cl2FN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole
PubChem CID103041271
Molecular FormulaC14H15Cl2FN2
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(Cc2ccc(F)c(Cl)c2)c(C)c1C(C)Cl
InChIInChI=1S/C14H15Cl2FN2/c1-8(15)14-9(2)18-19(10(14)3)7-11-4-5-13(17)12(16)6-11/h4-6,8H,7H2,1-3H3
InChIKeyFDMGVTYAKJBIEY-UHFFFAOYSA-N
XLogP4.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole (CID 103041271) is 4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole is Cc1nn(Cc2ccc(F)c(Cl)c2)c(C)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole?
The InChIKey is FDMGVTYAKJBIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2FN2/c1-8(15)14-9(2)18-19(10(14)3)7-11-4-5-13(17)12(16)6-11/h4-6,8H,7H2,1-3H3.
What are the key properties of 4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole?
4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole has a molecular weight of 301.19 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 103041271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).