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

C19H14Cl2N4O2S — CID 139231729

IUPAC6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCSCc1cc(-c2nc3c(C)cc(Cl)cc3c(=O)o2)n(-c2ncccc2Cl)n1
InChIInChI=1S/C19H14Cl2N4O2S/c1-10-6-11(20)7-13-16(10)23-18(27-19(13)26)15-8-12(9-28-2)24-25(15)17-14(21)4-3-5-22-17/h3-8H,9H2,1-2H3
InChIKeyGUDVZZLOCSHIKG-UHFFFAOYSA-N
MW433.32 g/mol
LogP4.91
Rot. Bonds4

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

6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (PubChem CID 139231729) has the molecular formula C19H14Cl2N4O2S and a molecular weight of 433.32 g/mol. Its IUPAC name is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
PubChem CID139231729
Molecular FormulaC19H14Cl2N4O2S
Molecular Weight433.32 g/mol
Exact Mass432.02
IUPAC Name6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCSCc1cc(-c2nc3c(C)cc(Cl)cc3c(=O)o2)n(-c2ncccc2Cl)n1
InChIInChI=1S/C19H14Cl2N4O2S/c1-10-6-11(20)7-13-16(10)23-18(27-19(13)26)15-8-12(9-28-2)24-25(15)17-14(21)4-3-5-22-17/h3-8H,9H2,1-2H3
InChIKeyGUDVZZLOCSHIKG-UHFFFAOYSA-N
XLogP4.91
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (CID 139231729) is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is CSCc1cc(-c2nc3c(C)cc(Cl)cc3c(=O)o2)n(-c2ncccc2Cl)n1.
What is the InChIKey of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is GUDVZZLOCSHIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O2S/c1-10-6-11(20)7-13-16(10)23-18(27-19(13)26)15-8-12(9-28-2)24-25(15)17-14(21)4-3-5-22-17/h3-8H,9H2,1-2H3.
What are the key properties of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 433.32 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(methylsulfanylmethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 139231729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).