(4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate

C13H16F2N2O2 — CID 23020122

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
SMILESCC(CCOC(=O)c1c2c(nn1C)CCC2)=C(F)F
InChIInChI=1S/C13H16F2N2O2/c1-8(12(14)15)6-7-19-13(18)11-9-4-3-5-10(9)16-17(11)2/h3-7H2,1-2H3
InChIKeyAFJUENOTCNWQDV-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.63
Rot. Bonds4

About (4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate (PubChem CID 23020122) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
PubChem CID23020122
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
SMILESCC(CCOC(=O)c1c2c(nn1C)CCC2)=C(F)F
InChIInChI=1S/C13H16F2N2O2/c1-8(12(14)15)6-7-19-13(18)11-9-4-3-5-10(9)16-17(11)2/h3-7H2,1-2H3
InChIKeyAFJUENOTCNWQDV-UHFFFAOYSA-N
XLogP2.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate (CID 23020122) is (4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate is CC(CCOC(=O)c1c2c(nn1C)CCC2)=C(F)F.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate?
The InChIKey is AFJUENOTCNWQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-8(12(14)15)6-7-19-13(18)11-9-4-3-5-10(9)16-17(11)2/h3-7H2,1-2H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 2.63, 4 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) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate is sourced from PubChem (CID 23020122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).