3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide

C19H21F2N3O — CID 162424065

IUPAC3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@]23CCC(c4ccccc42)C3(C)C)c(C(F)F)n1
InChIInChI=1S/C19H21F2N3O/c1-18(2)13-8-9-19(18,14-7-5-4-6-11(13)14)22-17(25)12-10-24(3)23-15(12)16(20)21/h4-7,10,13,16H,8-9H2,1-3H3,(H,22,25)/t13?,19-/m1/s1
InChIKeyCAFKZTZFNLYCNL-GAGCMDECSA-N
MW345.39 g/mol
LogP3.90
Rot. Bonds3

About 3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide (PubChem CID 162424065) has the molecular formula C19H21F2N3O and a molecular weight of 345.39 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide
PubChem CID162424065
Molecular FormulaC19H21F2N3O
Molecular Weight345.39 g/mol
Exact Mass345.17
IUPAC Name3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@]23CCC(c4ccccc42)C3(C)C)c(C(F)F)n1
InChIInChI=1S/C19H21F2N3O/c1-18(2)13-8-9-19(18,14-7-5-4-6-11(13)14)22-17(25)12-10-24(3)23-15(12)16(20)21/h4-7,10,13,16H,8-9H2,1-3H3,(H,22,25)/t13?,19-/m1/s1
InChIKeyCAFKZTZFNLYCNL-GAGCMDECSA-N
XLogP3.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide (CID 162424065) is 3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@]23CCC(c4ccccc42)C3(C)C)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is CAFKZTZFNLYCNL-GAGCMDECSA-N. The full InChI is InChI=1S/C19H21F2N3O/c1-18(2)13-8-9-19(18,14-7-5-4-6-11(13)14)22-17(25)12-10-24(3)23-15(12)16(20)21/h4-7,10,13,16H,8-9H2,1-3H3,(H,22,25)/t13?,19-/m1/s1.
What are the key properties of 3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 345.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 162424065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).