8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione

C15H9ClF4N4O3 — CID 12993821

IUPAC8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione
SMILESCn1nc(-c2c(F)cc3c4c2NC(=O)CN4C(=O)CO3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C15H9ClF4N4O3/c1-23-14(15(18,19)20)10(16)11(22-23)9-5(17)2-6-13-12(9)21-7(25)3-24(13)8(26)4-27-6/h2H,3-4H2,1H3,(H,21,25)
InChIKeyRBLFDSRSZMEBCN-UHFFFAOYSA-N
MW404.71 g/mol
LogP2.58
Rot. Bonds1

About 8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione

8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione (PubChem CID 12993821) has the molecular formula C15H9ClF4N4O3 and a molecular weight of 404.71 g/mol. Its IUPAC name is 8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione.

Molecular Properties

Compound Name8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione
PubChem CID12993821
Molecular FormulaC15H9ClF4N4O3
Molecular Weight404.71 g/mol
Exact Mass404.03
IUPAC Name8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione
SMILESCn1nc(-c2c(F)cc3c4c2NC(=O)CN4C(=O)CO3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C15H9ClF4N4O3/c1-23-14(15(18,19)20)10(16)11(22-23)9-5(17)2-6-13-12(9)21-7(25)3-24(13)8(26)4-27-6/h2H,3-4H2,1H3,(H,21,25)
InChIKeyRBLFDSRSZMEBCN-UHFFFAOYSA-N
XLogP2.58
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.71
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione 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 8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione?
The IUPAC name of 8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione (CID 12993821) is 8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione.
What is the SMILES notation for 8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione?
The canonical SMILES for 8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione is Cn1nc(-c2c(F)cc3c4c2NC(=O)CN4C(=O)CO3)c(Cl)c1C(F)(F)F.
What is the InChIKey of 8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione?
The InChIKey is RBLFDSRSZMEBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N4O3/c1-23-14(15(18,19)20)10(16)11(22-23)9-5(17)2-6-13-12(9)21-7(25)3-24(13)8(26)4-27-6/h2H,3-4H2,1H3,(H,21,25).
What are the key properties of 8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione?
8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione has a molecular weight of 404.71 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione is sourced from PubChem (CID 12993821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).