6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one

C17H16ClN5O3 — CID 126808450

IUPAC6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1c(-c2cc(CNc3cc(Cl)cc4c3OCC(=O)N4)on2)cnn1C
InChIInChI=1S/C17H16ClN5O3/c1-9-12(7-20-23(9)2)13-5-11(26-22-13)6-19-14-3-10(18)4-15-17(14)25-8-16(24)21-15/h3-5,7,19H,6,8H2,1-2H3,(H,21,24)
InChIKeyGWTPGGFCUIKBAP-UHFFFAOYSA-N
MW373.80 g/mol
LogP2.98
Rot. Bonds4

About 6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one

6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 126808450) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID126808450
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1c(-c2cc(CNc3cc(Cl)cc4c3OCC(=O)N4)on2)cnn1C
InChIInChI=1S/C17H16ClN5O3/c1-9-12(7-20-23(9)2)13-5-11(26-22-13)6-19-14-3-10(18)4-15-17(14)25-8-16(24)21-15/h3-5,7,19H,6,8H2,1-2H3,(H,21,24)
InChIKeyGWTPGGFCUIKBAP-UHFFFAOYSA-N
XLogP2.98
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-N,N,4-trimethylbenzamide
CID 126773855
N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-2-ethyl-6-methylaniline
CID 126774432
N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]tricyclo[2.2.1.02,6]heptan-3-amine
CID 167960060
5-chloro-3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole
CID 80646470
2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline
CID 126774313
3'-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-methoxyspiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 139005419
2-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-2-(2-methylphenyl)ethanol
CID 167870423
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075331
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694
3-(1,5-dimethylpyrazol-4-yl)-5-[(3-fluoro-4-methylphenoxy)methyl]-1,2-oxazole
CID 99839244
5-chloro-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-2-propoxyaniline
CID 126791418

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one (CID 126808450) is 6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one is Cc1c(-c2cc(CNc3cc(Cl)cc4c3OCC(=O)N4)on2)cnn1C.
What is the InChIKey of 6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is GWTPGGFCUIKBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c1-9-12(7-20-23(9)2)13-5-11(26-22-13)6-19-14-3-10(18)4-15-17(14)25-8-16(24)21-15/h3-5,7,19H,6,8H2,1-2H3,(H,21,24).
What are the key properties of 6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one?
6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 373.80 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 126808450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).