3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole

C14H13Cl2F3N2 — CID 79204459

IUPAC3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole
SMILESCC(C)(C)c1nn(-c2cc(F)c(F)c(F)c2)c(Cl)c1CCl
InChIInChI=1S/C14H13Cl2F3N2/c1-14(2,3)12-8(6-15)13(16)21(20-12)7-4-9(17)11(19)10(18)5-7/h4-5H,6H2,1-3H3
InChIKeyRVTMGSRGMNMUQN-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.98
Rot. Bonds2

About 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole

3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole (PubChem CID 79204459) has the molecular formula C14H13Cl2F3N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole
PubChem CID79204459
Molecular FormulaC14H13Cl2F3N2
Molecular Weight337.17 g/mol
Exact Mass336.04
IUPAC Name3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole
SMILESCC(C)(C)c1nn(-c2cc(F)c(F)c(F)c2)c(Cl)c1CCl
InChIInChI=1S/C14H13Cl2F3N2/c1-14(2,3)12-8(6-15)13(16)21(20-12)7-4-9(17)11(19)10(18)5-7/h4-5H,6H2,1-3H3
InChIKeyRVTMGSRGMNMUQN-UHFFFAOYSA-N
XLogP4.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.98
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 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole (CID 79204459) is 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole is CC(C)(C)c1nn(-c2cc(F)c(F)c(F)c2)c(Cl)c1CCl.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole?
The InChIKey is RVTMGSRGMNMUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F3N2/c1-14(2,3)12-8(6-15)13(16)21(20-12)7-4-9(17)11(19)10(18)5-7/h4-5H,6H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole?
3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole has a molecular weight of 337.17 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(3,4,5-trifluorophenyl)pyrazole is sourced from PubChem (CID 79204459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).