2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one

C22H15ClF3N7O2 — CID 123361324

IUPAC2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one
SMILESCc1cc(C)c2nc(-c3cc(Cn4cc(C(F)(F)F)nn4)nn3-c3ncccc3Cl)oc(=O)c2c1
InChIInChI=1S/C22H15ClF3N7O2/c1-11-6-12(2)18-14(7-11)21(34)35-20(28-18)16-8-13(9-32-10-17(29-31-32)22(24,25)26)30-33(16)19-15(23)4-3-5-27-19/h3-8,10H,9H2,1-2H3
InChIKeyJXQCIOLKLUBRMS-UHFFFAOYSA-N
MW501.86 g/mol
LogP4.36
Rot. Bonds4

About 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one

2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one (PubChem CID 123361324) has the molecular formula C22H15ClF3N7O2 and a molecular weight of 501.86 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one
PubChem CID123361324
Molecular FormulaC22H15ClF3N7O2
Molecular Weight501.86 g/mol
Exact Mass501.09
IUPAC Name2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one
SMILESCc1cc(C)c2nc(-c3cc(Cn4cc(C(F)(F)F)nn4)nn3-c3ncccc3Cl)oc(=O)c2c1
InChIInChI=1S/C22H15ClF3N7O2/c1-11-6-12(2)18-14(7-11)21(34)35-20(28-18)16-8-13(9-32-10-17(29-31-32)22(24,25)26)30-33(16)19-15(23)4-3-5-27-19/h3-8,10H,9H2,1-2H3
InChIKeyJXQCIOLKLUBRMS-UHFFFAOYSA-N
XLogP4.36
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.86
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one 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 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one (CID 123361324) is 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one is Cc1cc(C)c2nc(-c3cc(Cn4cc(C(F)(F)F)nn4)nn3-c3ncccc3Cl)oc(=O)c2c1.
What is the InChIKey of 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one?
The InChIKey is JXQCIOLKLUBRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N7O2/c1-11-6-12(2)18-14(7-11)21(34)35-20(28-18)16-8-13(9-32-10-17(29-31-32)22(24,25)26)30-33(16)19-15(23)4-3-5-27-19/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one?
2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one has a molecular weight of 501.86 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6,8-dimethyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 123361324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).