6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C18H22F4N4O4 — CID 138744773

IUPAC6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCCCCCCOC(=O)c2cn(C)nc2C(F)F)c(C(F)F)n1
InChIInChI=1S/C18H22F4N4O4/c1-25-9-11(13(23-25)15(19)20)17(27)29-7-5-3-4-6-8-30-18(28)12-10-26(2)24-14(12)16(21)22/h9-10,15-16H,3-8H2,1-2H3
InChIKeyFEKIYHAVUHZHGD-UHFFFAOYSA-N
MW434.39 g/mol
LogP3.60
Rot. Bonds11

About 6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 138744773) has the molecular formula C18H22F4N4O4 and a molecular weight of 434.39 g/mol. Its IUPAC name is 6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID138744773
Molecular FormulaC18H22F4N4O4
Molecular Weight434.39 g/mol
Exact Mass434.16
IUPAC Name6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCCCCCCOC(=O)c2cn(C)nc2C(F)F)c(C(F)F)n1
InChIInChI=1S/C18H22F4N4O4/c1-25-9-11(13(23-25)15(19)20)17(27)29-7-5-3-4-6-8-30-18(28)12-10-26(2)24-14(12)16(21)22/h9-10,15-16H,3-8H2,1-2H3
InChIKeyFEKIYHAVUHZHGD-UHFFFAOYSA-N
XLogP3.60
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of 6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 138744773) is 6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for 6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCCCCCCOC(=O)c2cn(C)nc2C(F)F)c(C(F)F)n1.
What is the InChIKey of 6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is FEKIYHAVUHZHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N4O4/c1-25-9-11(13(23-25)15(19)20)17(27)29-7-5-3-4-6-8-30-18(28)12-10-26(2)24-14(12)16(21)22/h9-10,15-16H,3-8H2,1-2H3.
What are the key properties of 6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 434.39 g/mol, XLogP of 3.60, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 138744773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).