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

C17H7BrClF3N4O2 — CID 66853846

IUPAC2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cc(Br)nn2-c2ncccc2Cl)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H7BrClF3N4O2/c18-12-7-11(26(25-12)14-10(19)5-2-6-23-14)15-24-13-8(16(27)28-15)3-1-4-9(13)17(20,21)22/h1-7H
InChIKeyFADQZMHPWJUGEI-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.87
Rot. Bonds2

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

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one (PubChem CID 66853846) has the molecular formula C17H7BrClF3N4O2 and a molecular weight of 471.62 g/mol. Its IUPAC name is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one
PubChem CID66853846
Molecular FormulaC17H7BrClF3N4O2
Molecular Weight471.62 g/mol
Exact Mass469.94
IUPAC Name2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cc(Br)nn2-c2ncccc2Cl)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H7BrClF3N4O2/c18-12-7-11(26(25-12)14-10(19)5-2-6-23-14)15-24-13-8(16(27)28-15)3-1-4-9(13)17(20,21)22/h1-7H
InChIKeyFADQZMHPWJUGEI-UHFFFAOYSA-N
XLogP4.87
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one (CID 66853846) is 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one is O=c1oc(-c2cc(Br)nn2-c2ncccc2Cl)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one?
The InChIKey is FADQZMHPWJUGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7BrClF3N4O2/c18-12-7-11(26(25-12)14-10(19)5-2-6-23-14)15-24-13-8(16(27)28-15)3-1-4-9(13)17(20,21)22/h1-7H.
What are the key properties of 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one?
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one has a molecular weight of 471.62 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-(trifluoromethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 66853846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).