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

C15H22F2N2O2 — CID 69180926

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-pentylpyrazole-5-carboxylate
SMILESCCCCCc1cc(C(=O)OCCC(C)=C(F)F)n(C)n1
InChIInChI=1S/C15H22F2N2O2/c1-4-5-6-7-12-10-13(19(3)18-12)15(20)21-9-8-11(2)14(16)17/h10H,4-9H2,1-3H3
InChIKeyBGCSZKBFUXXGOG-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.87
Rot. Bonds8

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

(4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-pentylpyrazole-5-carboxylate (PubChem CID 69180926) has the molecular formula C15H22F2N2O2 and a molecular weight of 300.35 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-pentylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-pentylpyrazole-5-carboxylate
PubChem CID69180926
Molecular FormulaC15H22F2N2O2
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-pentylpyrazole-5-carboxylate
SMILESCCCCCc1cc(C(=O)OCCC(C)=C(F)F)n(C)n1
InChIInChI=1S/C15H22F2N2O2/c1-4-5-6-7-12-10-13(19(3)18-12)15(20)21-9-8-11(2)14(16)17/h10H,4-9H2,1-3H3
InChIKeyBGCSZKBFUXXGOG-UHFFFAOYSA-N
XLogP3.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-pentylpyrazole-5-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-pentylpyrazole-5-carboxylate (CID 69180926) is (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-pentylpyrazole-5-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-pentylpyrazole-5-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-pentylpyrazole-5-carboxylate is CCCCCc1cc(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-pentylpyrazole-5-carboxylate?
The InChIKey is BGCSZKBFUXXGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O2/c1-4-5-6-7-12-10-13(19(3)18-12)15(20)21-9-8-11(2)14(16)17/h10H,4-9H2,1-3H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-pentylpyrazole-5-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 1-methyl-3-pentylpyrazole-5-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 3.87, 8 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-pentylpyrazole-5-carboxylate is sourced from PubChem (CID 69180926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).