6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium

C19H13ClF4N4O2 — CID 87180403

IUPAC6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
SMILESCc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1Cc1cccnc1F)OC2
InChIInChI=1S/C19H13ClF4N4O2/c1-10-5-13(20)6-12-9-30-18(28(29)16(10)12)14-7-15(19(22,23)24)26-27(14)8-11-3-2-4-25-17(11)21/h2-7H,8-9H2,1H3
InChIKeyLRCNUHZMQGPXOB-UHFFFAOYSA-N
MW440.78 g/mol
LogP4.56
Rot. Bonds3

About 6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium

6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium (PubChem CID 87180403) has the molecular formula C19H13ClF4N4O2 and a molecular weight of 440.78 g/mol. Its IUPAC name is 6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium.

Molecular Properties

Compound Name6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
PubChem CID87180403
Molecular FormulaC19H13ClF4N4O2
Molecular Weight440.78 g/mol
Exact Mass440.07
IUPAC Name6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
SMILESCc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1Cc1cccnc1F)OC2
InChIInChI=1S/C19H13ClF4N4O2/c1-10-5-13(20)6-12-9-30-18(28(29)16(10)12)14-7-15(19(22,23)24)26-27(14)8-11-3-2-4-25-17(11)21/h2-7H,8-9H2,1H3
InChIKeyLRCNUHZMQGPXOB-UHFFFAOYSA-N
XLogP4.56
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.78
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium 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 6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The IUPAC name of 6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium (CID 87180403) is 6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium.
What is the SMILES notation for 6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The canonical SMILES for 6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium is Cc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1Cc1cccnc1F)OC2.
What is the InChIKey of 6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The InChIKey is LRCNUHZMQGPXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N4O2/c1-10-5-13(20)6-12-9-30-18(28(29)16(10)12)14-7-15(19(22,23)24)26-27(14)8-11-3-2-4-25-17(11)21/h2-7H,8-9H2,1H3.
What are the key properties of 6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium has a molecular weight of 440.78 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-[(2-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium is sourced from PubChem (CID 87180403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).