N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C21H27F2N3O — CID 143769363

IUPACN-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCCCCC1c2c(NC(=O)c3cn(C)nc3C(F)F)cccc2C1C(C)C
InChIInChI=1S/C21H27F2N3O/c1-5-6-8-13-17(12(2)3)14-9-7-10-16(18(13)14)24-21(27)15-11-26(4)25-19(15)20(22)23/h7,9-13,17,20H,5-6,8H2,1-4H3,(H,24,27)
InChIKeyOPKDEGRXAVUHIA-UHFFFAOYSA-N
MW375.46 g/mol
LogP5.64
Rot. Bonds7

About N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 143769363) has the molecular formula C21H27F2N3O and a molecular weight of 375.46 g/mol. Its IUPAC name is N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID143769363
Molecular FormulaC21H27F2N3O
Molecular Weight375.46 g/mol
Exact Mass375.21
IUPAC NameN-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCCCCC1c2c(NC(=O)c3cn(C)nc3C(F)F)cccc2C1C(C)C
InChIInChI=1S/C21H27F2N3O/c1-5-6-8-13-17(12(2)3)14-9-7-10-16(18(13)14)24-21(27)15-11-26(4)25-19(15)20(22)23/h7,9-13,17,20H,5-6,8H2,1-4H3,(H,24,27)
InChIKeyOPKDEGRXAVUHIA-UHFFFAOYSA-N
XLogP5.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 143769363) is N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is CCCCC1c2c(NC(=O)c3cn(C)nc3C(F)F)cccc2C1C(C)C.
What is the InChIKey of N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is OPKDEGRXAVUHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O/c1-5-6-8-13-17(12(2)3)14-9-7-10-16(18(13)14)24-21(27)15-11-26(4)25-19(15)20(22)23/h7,9-13,17,20H,5-6,8H2,1-4H3,(H,24,27).
What are the key properties of N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 375.46 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-butyl-7-propan-2-yl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 143769363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).