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

C17H9Cl3N4O2 — CID 21113390

IUPAC6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(Cl)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C17H9Cl3N4O2/c1-8-5-9(18)6-10-14(8)22-16(26-17(10)25)12-7-13(20)23-24(12)15-11(19)3-2-4-21-15/h2-7H,1H3
InChIKeyWKGJNPRYOBNDKF-UHFFFAOYSA-N
MW407.64 g/mol
LogP4.70
Rot. Bonds2

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

6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (PubChem CID 21113390) has the molecular formula C17H9Cl3N4O2 and a molecular weight of 407.64 g/mol. Its IUPAC name is 6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
PubChem CID21113390
Molecular FormulaC17H9Cl3N4O2
Molecular Weight407.64 g/mol
Exact Mass405.98
IUPAC Name6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(Cl)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C17H9Cl3N4O2/c1-8-5-9(18)6-10-14(8)22-16(26-17(10)25)12-7-13(20)23-24(12)15-11(19)3-2-4-21-15/h2-7H,1H3
InChIKeyWKGJNPRYOBNDKF-UHFFFAOYSA-N
XLogP4.70
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (CID 21113390) is 6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(Cl)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is WKGJNPRYOBNDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N4O2/c1-8-5-9(18)6-10-14(8)22-16(26-17(10)25)12-7-13(20)23-24(12)15-11(19)3-2-4-21-15/h2-7H,1H3.
What are the key properties of 6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 407.64 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 21113390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).