N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H17ClF3N3O — CID 67810163

IUPACN-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC/C(Cl)=C1/C2CCC1c1c(NC(=O)c3cnn(C)c3C(F)(F)F)cccc12
InChIInChI=1S/C19H17ClF3N3O/c1-9(20)15-11-6-7-12(15)16-10(11)4-3-5-14(16)25-18(27)13-8-24-26(2)17(13)19(21,22)23/h3-5,8,11-12H,6-7H2,1-2H3,(H,25,27)/b15-9+
InChIKeyMVTNDJWNRFNSLO-OQLLNIDSSA-N
MW395.81 g/mol
LogP5.18
Rot. Bonds2

About N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 67810163) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID67810163
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC NameN-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC/C(Cl)=C1/C2CCC1c1c(NC(=O)c3cnn(C)c3C(F)(F)F)cccc12
InChIInChI=1S/C19H17ClF3N3O/c1-9(20)15-11-6-7-12(15)16-10(11)4-3-5-14(16)25-18(27)13-8-24-26(2)17(13)19(21,22)23/h3-5,8,11-12H,6-7H2,1-2H3,(H,25,27)/b15-9+
InChIKeyMVTNDJWNRFNSLO-OQLLNIDSSA-N
XLogP5.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.81
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 67810163) is N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is C/C(Cl)=C1/C2CCC1c1c(NC(=O)c3cnn(C)c3C(F)(F)F)cccc12.
What is the InChIKey of N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MVTNDJWNRFNSLO-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H17ClF3N3O/c1-9(20)15-11-6-7-12(15)16-10(11)4-3-5-14(16)25-18(27)13-8-24-26(2)17(13)19(21,22)23/h3-5,8,11-12H,6-7H2,1-2H3,(H,25,27)/b15-9+.
What are the key properties of N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 395.81 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 67810163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).