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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Related Compounds

[5-ethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methanol
CID 79200351
N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
CID 79132548
4-(bromomethyl)-1-(4-fluorophenyl)-5-propylpyrazole
CID 66436383
[5-propyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]methanamine
CID 66441619
[5-propan-2-yl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methanol
CID 79200265
[1-(3-chlorophenyl)-5-propylpyrazol-4-yl]methanol
CID 66437018
[1-(3-chloro-4-methylphenyl)-5-propylpyrazol-4-yl]methanol
CID 66440403
4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole
CID 66438366
N-[(1-phenyl-5-propylpyrazol-4-yl)methyl]ethanamine
CID 66440844
N-[1-[5-methyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]ethyl]propan-1-amine
CID 79204322
[1-(3-methoxyphenyl)-5-propylpyrazol-4-yl]methanamine
CID 114798972
N-[[1-(2-fluorophenyl)-5-propylpyrazol-4-yl]methyl]cyclopropanamine
CID 66441277

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).