2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one

C30H29ClF2N2O5S — CID 167148638

IUPAC2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one
SMILESCc1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)/C=C/S(=O)(=O)c1cc2n(n1)C(=O)OC(C)(C)C2
InChIInChI=1S/C30H29ClF2N2O5S/c1-16-11-19(17(2)22-7-8-25(32)27(31)28(22)33)12-24(18-5-6-18)23(16)14-21(36)9-10-41(38,39)26-13-20-15-30(3,4)40-29(37)35(20)34-26/h7-13,17-18H,5-6,14-15H2,1-4H3/b10-9+
InChIKeyVEQNMKPOLIDUKV-MDZDMXLPSA-N
MW603.09 g/mol
LogP6.57
Rot. Bonds8

About 2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one

2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one (PubChem CID 167148638) has the molecular formula C30H29ClF2N2O5S and a molecular weight of 603.09 g/mol. Its IUPAC name is 2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one.

Molecular Properties

Compound Name2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one
PubChem CID167148638
Molecular FormulaC30H29ClF2N2O5S
Molecular Weight603.09 g/mol
Exact Mass602.15
IUPAC Name2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one
SMILESCc1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)/C=C/S(=O)(=O)c1cc2n(n1)C(=O)OC(C)(C)C2
InChIInChI=1S/C30H29ClF2N2O5S/c1-16-11-19(17(2)22-7-8-25(32)27(31)28(22)33)12-24(18-5-6-18)23(16)14-21(36)9-10-41(38,39)26-13-20-15-30(3,4)40-29(37)35(20)34-26/h7-13,17-18H,5-6,14-15H2,1-4H3/b10-9+
InChIKeyVEQNMKPOLIDUKV-MDZDMXLPSA-N
XLogP6.57
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.09
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide
CID 138579545
2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[(5,5-dimethyl-7-oxo-4H-pyrazolo[1,5-c][1,3]oxazin-2-yl)sulfonyl]acetamide
CID 166008208

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one?
The IUPAC name of 2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one (CID 167148638) is 2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one.
What is the SMILES notation for 2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one?
The canonical SMILES for 2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one is Cc1cc(C(C)c2ccc(F)c(Cl)c2F)cc(C2CC2)c1CC(=O)/C=C/S(=O)(=O)c1cc2n(n1)C(=O)OC(C)(C)C2.
What is the InChIKey of 2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one?
The InChIKey is VEQNMKPOLIDUKV-MDZDMXLPSA-N. The full InChI is InChI=1S/C30H29ClF2N2O5S/c1-16-11-19(17(2)22-7-8-25(32)27(31)28(22)33)12-24(18-5-6-18)23(16)14-21(36)9-10-41(38,39)26-13-20-15-30(3,4)40-29(37)35(20)34-26/h7-13,17-18H,5-6,14-15H2,1-4H3/b10-9+.
What are the key properties of 2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one?
2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one has a molecular weight of 603.09 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-3-oxobut-1-enyl]sulfonyl-5,5-dimethyl-4H-pyrazolo[1,5-c][1,3]oxazin-7-one is sourced from PubChem (CID 167148638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).