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

C17H7Cl2F3N4O2 — CID 57437791

IUPAC8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(Cl)cccc12
InChIInChI=1S/C17H7Cl2F3N4O2/c18-9-4-1-3-8-13(9)24-15(28-16(8)27)11-7-12(17(20,21)22)25-26(11)14-10(19)5-2-6-23-14/h1-7H
InChIKeyNSQCIOMPQHPMNB-UHFFFAOYSA-N
MW427.17 g/mol
LogP4.76
Rot. Bonds2

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

8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one (PubChem CID 57437791) has the molecular formula C17H7Cl2F3N4O2 and a molecular weight of 427.17 g/mol. Its IUPAC name is 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
PubChem CID57437791
Molecular FormulaC17H7Cl2F3N4O2
Molecular Weight427.17 g/mol
Exact Mass425.99
IUPAC Name8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(Cl)cccc12
InChIInChI=1S/C17H7Cl2F3N4O2/c18-9-4-1-3-8-13(9)24-15(28-16(8)27)11-7-12(17(20,21)22)25-26(11)14-10(19)5-2-6-23-14/h1-7H
InChIKeyNSQCIOMPQHPMNB-UHFFFAOYSA-N
XLogP4.76
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.17
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The IUPAC name of 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one (CID 57437791) is 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The canonical SMILES for 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one is O=c1oc(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(Cl)cccc12.
What is the InChIKey of 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The InChIKey is NSQCIOMPQHPMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Cl2F3N4O2/c18-9-4-1-3-8-13(9)24-15(28-16(8)27)11-7-12(17(20,21)22)25-26(11)14-10(19)5-2-6-23-14/h1-7H.
What are the key properties of 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one has a molecular weight of 427.17 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 57437791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).