(4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate

C14H20F2N2O2 — CID 69179965

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate
SMILESCCCCc1cc(C(=O)OCCC(C)=C(F)F)n(C)n1
InChIInChI=1S/C14H20F2N2O2/c1-4-5-6-11-9-12(18(3)17-11)14(19)20-8-7-10(2)13(15)16/h9H,4-8H2,1-3H3
InChIKeyCTPCKODROPQEOL-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.48
Rot. Bonds7

About (4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate (PubChem CID 69179965) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate
PubChem CID69179965
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate
SMILESCCCCc1cc(C(=O)OCCC(C)=C(F)F)n(C)n1
InChIInChI=1S/C14H20F2N2O2/c1-4-5-6-11-9-12(18(3)17-11)14(19)20-8-7-10(2)13(15)16/h9H,4-8H2,1-3H3
InChIKeyCTPCKODROPQEOL-UHFFFAOYSA-N
XLogP3.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
1,5-Dimethyl-3-ethoxycarbonylpyrazole
CID 138577
1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid
CID 587797
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
CID 52921547
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate
CID 52921549
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate
CID 52921551
methyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 83387443
1-methyl-5-propyl-1H-pyrazole-3-carboxylic acid
CID 9898937
Ethyl 1-isopropyl-5-methyl-1H-pyrazole-3-carboxylate
CID 23005696
Ethyl 1-methyl-5-propyl-1H-pyrazole-3-carboxylate
CID 11805647
methyl 1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 12218441
Ethyl 5-isopropyl-1-methyl-1H-pyrazole-3-carboxylate
CID 37818508

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate (CID 69179965) is (4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate is CCCCc1cc(C(=O)OCCC(C)=C(F)F)n(C)n1.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate?
The InChIKey is CTPCKODROPQEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-4-5-6-11-9-12(18(3)17-11)14(19)20-8-7-10(2)13(15)16/h9H,4-8H2,1-3H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methylbut-3-enyl) 3-butyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 69179965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).