3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide

C21H25F2N3O — CID 163486298

IUPAC3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide
SMILESCC(C)C12c3cccc(NC(=O)c4cn(C)nc4C(F)F)c3C1CCC2C
InChIInChI=1S/C21H25F2N3O/c1-11(2)21-12(3)8-9-15(21)17-14(21)6-5-7-16(17)24-20(27)13-10-26(4)25-18(13)19(22)23/h5-7,10-12,15,19H,8-9H2,1-4H3,(H,24,27)
InChIKeyCIVGRAHTOHZRCG-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.03
Rot. Bonds4

About 3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide

3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide (PubChem CID 163486298) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide
PubChem CID163486298
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide
SMILESCC(C)C12c3cccc(NC(=O)c4cn(C)nc4C(F)F)c3C1CCC2C
InChIInChI=1S/C21H25F2N3O/c1-11(2)21-12(3)8-9-15(21)17-14(21)6-5-7-16(17)24-20(27)13-10-26(4)25-18(13)19(22)23/h5-7,10-12,15,19H,8-9H2,1-4H3,(H,24,27)
InChIKeyCIVGRAHTOHZRCG-UHFFFAOYSA-N
XLogP5.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide (CID 163486298) is 3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide is CC(C)C12c3cccc(NC(=O)c4cn(C)nc4C(F)F)c3C1CCC2C.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide?
The InChIKey is CIVGRAHTOHZRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O/c1-11(2)21-12(3)8-9-15(21)17-14(21)6-5-7-16(17)24-20(27)13-10-26(4)25-18(13)19(22)23/h5-7,10-12,15,19H,8-9H2,1-4H3,(H,24,27).
What are the key properties of 3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide?
3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-N-(3-methyl-2-propan-2-yl-8-tricyclo[5.4.0.02,6]undeca-1(7),8,10-trienyl)pyrazole-4-carboxamide is sourced from PubChem (CID 163486298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).