N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C19H18ClF2N3O — CID 58409811

IUPACN-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESC/C(Cl)=C1\C2CC[C@H]1c1cccc(NC(=O)c3cn(C)nc3C(F)F)c12
InChIInChI=1S/C19H18ClF2N3O/c1-9(20)15-11-6-7-12(15)16-10(11)4-3-5-14(16)23-19(26)13-8-25(2)24-17(13)18(21)22/h3-5,8,11-12,18H,6-7H2,1-2H3,(H,23,26)/b15-9+/t11-,12?/m0/s1
InChIKeyRJEMCGQRZLIINN-RPKMVMPGSA-N
MW377.82 g/mol
LogP5.10
Rot. Bonds3

About N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 58409811) has the molecular formula C19H18ClF2N3O and a molecular weight of 377.82 g/mol. Its IUPAC name is N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID58409811
Molecular FormulaC19H18ClF2N3O
Molecular Weight377.82 g/mol
Exact Mass377.11
IUPAC NameN-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESC/C(Cl)=C1\C2CC[C@H]1c1cccc(NC(=O)c3cn(C)nc3C(F)F)c12
InChIInChI=1S/C19H18ClF2N3O/c1-9(20)15-11-6-7-12(15)16-10(11)4-3-5-14(16)23-19(26)13-8-25(2)24-17(13)18(21)22/h3-5,8,11-12,18H,6-7H2,1-2H3,(H,23,26)/b15-9+/t11-,12?/m0/s1
InChIKeyRJEMCGQRZLIINN-RPKMVMPGSA-N
XLogP5.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.82
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 58409811) is N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is C/C(Cl)=C1\C2CC[C@H]1c1cccc(NC(=O)c3cn(C)nc3C(F)F)c12.
What is the InChIKey of N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is RJEMCGQRZLIINN-RPKMVMPGSA-N. The full InChI is InChI=1S/C19H18ClF2N3O/c1-9(20)15-11-6-7-12(15)16-10(11)4-3-5-14(16)23-19(26)13-8-25(2)24-17(13)18(21)22/h3-5,8,11-12,18H,6-7H2,1-2H3,(H,23,26)/b15-9+/t11-,12?/m0/s1.
What are the key properties of N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 377.82 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 58409811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).