4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole

C13H12ClF3N2 — CID 79200085

IUPAC4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole
SMILESCCCc1c(CCl)cnn1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H12ClF3N2/c1-2-3-12-8(6-14)7-18-19(12)9-4-10(15)13(17)11(16)5-9/h4-5,7H,2-3,6H2,1H3
InChIKeyGPHCAZYQBJVLPV-UHFFFAOYSA-N
MW288.70 g/mol
LogP3.98
Rot. Bonds4

About 4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole

4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole (PubChem CID 79200085) has the molecular formula C13H12ClF3N2 and a molecular weight of 288.70 g/mol. Its IUPAC name is 4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole
PubChem CID79200085
Molecular FormulaC13H12ClF3N2
Molecular Weight288.70 g/mol
Exact Mass288.06
IUPAC Name4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole
SMILESCCCc1c(CCl)cnn1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H12ClF3N2/c1-2-3-12-8(6-14)7-18-19(12)9-4-10(15)13(17)11(16)5-9/h4-5,7H,2-3,6H2,1H3
InChIKeyGPHCAZYQBJVLPV-UHFFFAOYSA-N
XLogP3.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole (CID 79200085) is 4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole is CCCc1c(CCl)cnn1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole?
The InChIKey is GPHCAZYQBJVLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2/c1-2-3-12-8(6-14)7-18-19(12)9-4-10(15)13(17)11(16)5-9/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole?
4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole has a molecular weight of 288.70 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole is sourced from PubChem (CID 79200085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).