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

C19H13Cl2F3N4O2 — CID 87180639

IUPAC6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
SMILESCc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)n(Cc3ncccc3Cl)n1)OC2
InChIInChI=1S/C19H13Cl2F3N4O2/c1-10-5-12(20)6-11-9-30-18(28(29)17(10)11)14-7-16(19(22,23)24)27(26-14)8-15-13(21)3-2-4-25-15/h2-7H,8-9H2,1H3
InChIKeyNSHQVYYDVWNUOW-UHFFFAOYSA-N
MW457.24 g/mol
LogP5.08
Rot. Bonds3

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

6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium (PubChem CID 87180639) has the molecular formula C19H13Cl2F3N4O2 and a molecular weight of 457.24 g/mol. Its IUPAC name is 6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium.

Molecular Properties

Compound Name6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
PubChem CID87180639
Molecular FormulaC19H13Cl2F3N4O2
Molecular Weight457.24 g/mol
Exact Mass456.04
IUPAC Name6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
SMILESCc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)n(Cc3ncccc3Cl)n1)OC2
InChIInChI=1S/C19H13Cl2F3N4O2/c1-10-5-12(20)6-11-9-30-18(28(29)17(10)11)14-7-16(19(22,23)24)27(26-14)8-15-13(21)3-2-4-25-15/h2-7H,8-9H2,1H3
InChIKeyNSHQVYYDVWNUOW-UHFFFAOYSA-N
XLogP5.08
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.24
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The IUPAC name of 6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium (CID 87180639) is 6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium.
What is the SMILES notation for 6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The canonical SMILES for 6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium is Cc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)n(Cc3ncccc3Cl)n1)OC2.
What is the InChIKey of 6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The InChIKey is NSHQVYYDVWNUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4O2/c1-10-5-12(20)6-11-9-30-18(28(29)17(10)11)14-7-16(19(22,23)24)27(26-14)8-15-13(21)3-2-4-25-15/h2-7H,8-9H2,1H3.
What are the key properties of 6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
6-chloro-2-[1-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium has a molecular weight of 457.24 g/mol, XLogP of 5.08, 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-[(3-chloro-2-pyridinyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium is sourced from PubChem (CID 87180639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).