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

C18H16ClN3O4 — CID 58882843

IUPAC4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESC#CCOC1OC(=O)C(Cl)=C1Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H16ClN3O4/c1-4-10-25-18-15(13(19)17(24)26-18)20-14-11(2)21(3)22(16(14)23)12-8-6-5-7-9-12/h1,5-9,18,20H,10H2,2-3H3
InChIKeyXCTFDSJNSNVVKS-UHFFFAOYSA-N
MW373.80 g/mol
LogP1.88
Rot. Bonds5

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

4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 58882843) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID58882843
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESC#CCOC1OC(=O)C(Cl)=C1Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H16ClN3O4/c1-4-10-25-18-15(13(19)17(24)26-18)20-14-11(2)21(3)22(16(14)23)12-8-6-5-7-9-12/h1,5-9,18,20H,10H2,2-3H3
InChIKeyXCTFDSJNSNVVKS-UHFFFAOYSA-N
XLogP1.88
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 58882845
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CID 175754430
4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 90795843
1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one
CID 11862870
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1H-quinoxalin-2-one
CID 102219110
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
2-(2-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 3606208
4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23824939
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 2862939
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid
CID 19145
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite
CID 72714235

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 58882843) is 4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one is C#CCOC1OC(=O)C(Cl)=C1Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is XCTFDSJNSNVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-4-10-25-18-15(13(19)17(24)26-18)20-14-11(2)21(3)22(16(14)23)12-8-6-5-7-9-12/h1,5-9,18,20H,10H2,2-3H3.
What are the key properties of 4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 373.80 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-5-oxo-2-prop-2-ynoxy-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 58882843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).