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

C18H9ClF3IN4O2 — CID 18446931

IUPAC2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(I)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H9ClF3IN4O2/c1-8-5-9(23)6-10-14(8)25-16(29-17(10)28)12-7-13(18(20,21)22)26-27(12)15-11(19)3-2-4-24-15/h2-7H,1H3
InChIKeyRXOZPTQJCYSMRL-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.02
Rot. Bonds2

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

2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one (PubChem CID 18446931) has the molecular formula C18H9ClF3IN4O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one
PubChem CID18446931
Molecular FormulaC18H9ClF3IN4O2
Molecular Weight532.65 g/mol
Exact Mass531.94
IUPAC Name2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(I)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H9ClF3IN4O2/c1-8-5-9(23)6-10-14(8)25-16(29-17(10)28)12-7-13(18(20,21)22)26-27(12)15-11(19)3-2-4-24-15/h2-7H,1H3
InChIKeyRXOZPTQJCYSMRL-UHFFFAOYSA-N
XLogP5.02
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one (CID 18446931) is 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one is Cc1cc(I)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is RXOZPTQJCYSMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF3IN4O2/c1-8-5-9(23)6-10-14(8)25-16(29-17(10)28)12-7-13(18(20,21)22)26-27(12)15-11(19)3-2-4-24-15/h2-7H,1H3.
What are the key properties of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one?
2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 532.65 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 18446931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).