3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide

C20H25F2N3O2 — CID 146645575

IUPAC3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide
SMILESCOC1CC=CC2=C1C1(NC(=O)c3cn(C)nc3C(F)F)CCC2C1(C)C
InChIInChI=1S/C20H25F2N3O2/c1-19(2)13-8-9-20(19,15-11(13)6-5-7-14(15)27-4)23-18(26)12-10-25(3)24-16(12)17(21)22/h5-6,10,13-14,17H,7-9H2,1-4H3,(H,23,26)
InChIKeyXOLZBWFYVXSBCG-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.55
Rot. Bonds4

About 3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide (PubChem CID 146645575) has the molecular formula C20H25F2N3O2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide
PubChem CID146645575
Molecular FormulaC20H25F2N3O2
Molecular Weight377.44 g/mol
Exact Mass377.19
IUPAC Name3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide
SMILESCOC1CC=CC2=C1C1(NC(=O)c3cn(C)nc3C(F)F)CCC2C1(C)C
InChIInChI=1S/C20H25F2N3O2/c1-19(2)13-8-9-20(19,15-11(13)6-5-7-14(15)27-4)23-18(26)12-10-25(3)24-16(12)17(21)22/h5-6,10,13-14,17H,7-9H2,1-4H3,(H,23,26)
InChIKeyXOLZBWFYVXSBCG-UHFFFAOYSA-N
XLogP3.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide (CID 146645575) is 3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide is COC1CC=CC2=C1C1(NC(=O)c3cn(C)nc3C(F)F)CCC2C1(C)C.
What is the InChIKey of 3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is XOLZBWFYVXSBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2/c1-19(2)13-8-9-20(19,15-11(13)6-5-7-14(15)27-4)23-18(26)12-10-25(3)24-16(12)17(21)22/h5-6,10,13-14,17H,7-9H2,1-4H3,(H,23,26).
What are the key properties of 3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 146645575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).