(4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate

C13H18F2N2O2 — CID 69181625

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate
SMILESCCCc1cc(C(=O)OCCC(C)=C(F)F)n(C)n1
InChIInChI=1S/C13H18F2N2O2/c1-4-5-10-8-11(17(3)16-10)13(18)19-7-6-9(2)12(14)15/h8H,4-7H2,1-3H3
InChIKeyQMRREXSKCYLJGW-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.09
Rot. Bonds6

About (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate (PubChem CID 69181625) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.30 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate
PubChem CID69181625
Molecular FormulaC13H18F2N2O2
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate
SMILESCCCc1cc(C(=O)OCCC(C)=C(F)F)n(C)n1
InChIInChI=1S/C13H18F2N2O2/c1-4-5-10-8-11(17(3)16-10)13(18)19-7-6-9(2)12(14)15/h8H,4-7H2,1-3H3
InChIKeyQMRREXSKCYLJGW-UHFFFAOYSA-N
XLogP3.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.09
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-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
CID 3159609
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

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate (CID 69181625) is (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate is CCCc1cc(C(=O)OCCC(C)=C(F)F)n(C)n1.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate?
The InChIKey is QMRREXSKCYLJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-4-5-10-8-11(17(3)16-10)13(18)19-7-6-9(2)12(14)15/h8H,4-7H2,1-3H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-propylpyrazole-5-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 3.09, 6 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) 1-methyl-3-propylpyrazole-5-carboxylate is sourced from PubChem (CID 69181625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).