4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole

C13H14F6N2 — CID 83930220

IUPAC4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole
SMILESCCCC#CCCc1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C13H14F6N2/c1-3-4-5-6-7-8-9-10(12(14,15)16)20-21(2)11(9)13(17,18)19/h3-4,7-8H2,1-2H3
InChIKeyLDLVTBVLDZXYRS-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.19
Rot. Bonds3

About 4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole

4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole (PubChem CID 83930220) has the molecular formula C13H14F6N2 and a molecular weight of 312.26 g/mol. Its IUPAC name is 4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole
PubChem CID83930220
Molecular FormulaC13H14F6N2
Molecular Weight312.26 g/mol
Exact Mass312.11
IUPAC Name4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole
SMILESCCCC#CCCc1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C13H14F6N2/c1-3-4-5-6-7-8-9-10(12(14,15)16)20-21(2)11(9)13(17,18)19/h3-4,7-8H2,1-2H3
InChIKeyLDLVTBVLDZXYRS-UHFFFAOYSA-N
XLogP4.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole?
The IUPAC name of 4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole (CID 83930220) is 4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole?
The canonical SMILES for 4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole is CCCC#CCCc1c(C(F)(F)F)nn(C)c1C(F)(F)F.
What is the InChIKey of 4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole?
The InChIKey is LDLVTBVLDZXYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6N2/c1-3-4-5-6-7-8-9-10(12(14,15)16)20-21(2)11(9)13(17,18)19/h3-4,7-8H2,1-2H3.
What are the key properties of 4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole?
4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole has a molecular weight of 312.26 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-3-ynyl-1-methyl-3,5-bis(trifluoromethyl)pyrazole is sourced from PubChem (CID 83930220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).