(11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C20H22F2N2O2 — CID 146645449

IUPAC(11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCCCC1C2CCC1(OC(=O)c1cn(C)nc1C(F)F)c1ccccc12
InChIInChI=1S/C20H22F2N2O2/c1-3-6-15-13-9-10-20(15,16-8-5-4-7-12(13)16)26-19(25)14-11-24(2)23-17(14)18(21)22/h4-5,7-8,11,13,15,18H,3,6,9-10H2,1-2H3
InChIKeyFXZYETJYISKXKP-UHFFFAOYSA-N
MW360.40 g/mol
LogP4.72
Rot. Bonds5

About (11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

(11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 146645449) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is (11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID146645449
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Name(11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCCCC1C2CCC1(OC(=O)c1cn(C)nc1C(F)F)c1ccccc12
InChIInChI=1S/C20H22F2N2O2/c1-3-6-15-13-9-10-20(15,16-8-5-4-7-12(13)16)26-19(25)14-11-24(2)23-17(14)18(21)22/h4-5,7-8,11,13,15,18H,3,6,9-10H2,1-2H3
InChIKeyFXZYETJYISKXKP-UHFFFAOYSA-N
XLogP4.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of (11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 146645449) is (11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for (11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is CCCC1C2CCC1(OC(=O)c1cn(C)nc1C(F)F)c1ccccc12.
What is the InChIKey of (11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is FXZYETJYISKXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c1-3-6-15-13-9-10-20(15,16-8-5-4-7-12(13)16)26-19(25)14-11-24(2)23-17(14)18(21)22/h4-5,7-8,11,13,15,18H,3,6,9-10H2,1-2H3.
What are the key properties of (11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
(11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 146645449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).