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

C19H18ClF2N3O — CID 67809857

IUPACN-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESC/C(Cl)=C1/C2CCC1c1c(NC(=O)c3cnn(C)c3C(F)F)cccc12
InChIInChI=1S/C19H18ClF2N3O/c1-9(20)15-11-6-7-12(15)16-10(11)4-3-5-14(16)24-19(26)13-8-23-25(2)17(13)18(21)22/h3-5,8,11-12,18H,6-7H2,1-2H3,(H,24,26)/b15-9+
InChIKeyHVKYGCVIFDXRSD-OQLLNIDSSA-N
MW377.82 g/mol
LogP5.10
Rot. Bonds3

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

N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 67809857) has the molecular formula C19H18ClF2N3O and a molecular weight of 377.82 g/mol. Its IUPAC name is N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID67809857
Molecular FormulaC19H18ClF2N3O
Molecular Weight377.82 g/mol
Exact Mass377.11
IUPAC NameN-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESC/C(Cl)=C1/C2CCC1c1c(NC(=O)c3cnn(C)c3C(F)F)cccc12
InChIInChI=1S/C19H18ClF2N3O/c1-9(20)15-11-6-7-12(15)16-10(11)4-3-5-14(16)24-19(26)13-8-23-25(2)17(13)18(21)22/h3-5,8,11-12,18H,6-7H2,1-2H3,(H,24,26)/b15-9+
InChIKeyHVKYGCVIFDXRSD-OQLLNIDSSA-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

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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]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 67809857) is N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-1-methylpyrazole-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]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide is C/C(Cl)=C1/C2CCC1c1c(NC(=O)c3cnn(C)c3C(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]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is HVKYGCVIFDXRSD-OQLLNIDSSA-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)24-19(26)13-8-23-25(2)17(13)18(21)22/h3-5,8,11-12,18H,6-7H2,1-2H3,(H,24,26)/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]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(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-[(11E)-11-(1-chloroethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 67809857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).