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

C18H10ClF3N4O2 — CID 23150348

IUPAC2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H10ClF3N4O2/c1-9-4-2-5-10-14(9)24-16(28-17(10)27)12-8-13(18(20,21)22)25-26(12)15-11(19)6-3-7-23-15/h2-8H,1H3
InChIKeyHYXHMJBJRAMKOE-UHFFFAOYSA-N
MW406.75 g/mol
LogP4.42
Rot. Bonds2

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

2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (PubChem CID 23150348) has the molecular formula C18H10ClF3N4O2 and a molecular weight of 406.75 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
PubChem CID23150348
Molecular FormulaC18H10ClF3N4O2
Molecular Weight406.75 g/mol
Exact Mass406.04
IUPAC Name2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C18H10ClF3N4O2/c1-9-4-2-5-10-14(9)24-16(28-17(10)27)12-8-13(18(20,21)22)25-26(12)15-11(19)6-3-7-23-15/h2-8H,1H3
InChIKeyHYXHMJBJRAMKOE-UHFFFAOYSA-N
XLogP4.42
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (CID 23150348) is 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is Cc1cccc2c(=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]-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is HYXHMJBJRAMKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N4O2/c1-9-4-2-5-10-14(9)24-16(28-17(10)27)12-8-13(18(20,21)22)25-26(12)15-11(19)6-3-7-23-15/h2-8H,1H3.
What are the key properties of 2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 406.75 g/mol, XLogP of 4.42, 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]-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 23150348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).