4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C16H16ClN3O4 — CID 58882845

IUPAC4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOC1OC(=O)C(Cl)=C1Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H16ClN3O4/c1-9-12(18-13-11(17)15(22)24-16(13)23-3)14(21)20(19(9)2)10-7-5-4-6-8-10/h4-8,16,18H,1-3H3
InChIKeyKAVLURWOPKNSDW-UHFFFAOYSA-N
MW349.77 g/mol
LogP1.88
Rot. Bonds4

About 4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 58882845) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID58882845
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOC1OC(=O)C(Cl)=C1Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H16ClN3O4/c1-9-12(18-13-11(17)15(22)24-16(13)23-3)14(21)20(19(9)2)10-7-5-4-6-8-10/h4-8,16,18H,1-3H3
InChIKeyKAVLURWOPKNSDW-UHFFFAOYSA-N
XLogP1.88
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

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Related Compounds

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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
4-[[5-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1401387

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 58882845) is 4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one is COC1OC(=O)C(Cl)=C1Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is KAVLURWOPKNSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-9-12(18-13-11(17)15(22)24-16(13)23-3)14(21)20(19(9)2)10-7-5-4-6-8-10/h4-8,16,18H,1-3H3.
What are the key properties of 4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 349.77 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 58882845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).