5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide

C19H20N4O5S — CID 9125130

IUPAC5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide
SMILESO=C1COc2ccc(NC(=O)c3cc(C4CC4)n([C@@H]4CCS(=O)(=O)C4)n3)cc2N1
InChIInChI=1S/C19H20N4O5S/c24-18-9-28-17-4-3-12(7-14(17)21-18)20-19(25)15-8-16(11-1-2-11)23(22-15)13-5-6-29(26,27)10-13/h3-4,7-8,11,13H,1-2,5-6,9-10H2,(H,20,25)(H,21,24)/t13-/m1/s1
InChIKeyQWVJKENOUXQETC-CYBMUJFWSA-N
MW416.46 g/mol
LogP1.70
Rot. Bonds4

About 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide

5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide (PubChem CID 9125130) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide
PubChem CID9125130
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide
SMILESO=C1COc2ccc(NC(=O)c3cc(C4CC4)n([C@@H]4CCS(=O)(=O)C4)n3)cc2N1
InChIInChI=1S/C19H20N4O5S/c24-18-9-28-17-4-3-12(7-14(17)21-18)20-19(25)15-8-16(11-1-2-11)23(22-15)13-5-6-29(26,27)10-13/h3-4,7-8,11,13H,1-2,5-6,9-10H2,(H,20,25)(H,21,24)/t13-/m1/s1
InChIKeyQWVJKENOUXQETC-CYBMUJFWSA-N
XLogP1.70
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 17015993
N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 121035442
5-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475962
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 21008479
5-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxyphenyl)pyrazole-3-carboxamide
CID 42475951
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008537
ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate
CID 21008529
N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008591
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008509
1-cyclohexyl-2,5-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-3-carboxamide
CID 24559929
5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxylate
CID 9125102
N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 51153474

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide (CID 9125130) is 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide is O=C1COc2ccc(NC(=O)c3cc(C4CC4)n([C@@H]4CCS(=O)(=O)C4)n3)cc2N1.
What is the InChIKey of 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide?
The InChIKey is QWVJKENOUXQETC-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N4O5S/c24-18-9-28-17-4-3-12(7-14(17)21-18)20-19(25)15-8-16(11-1-2-11)23(22-15)13-5-6-29(26,27)10-13/h3-4,7-8,11,13H,1-2,5-6,9-10H2,(H,20,25)(H,21,24)/t13-/m1/s1.
What are the key properties of 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide?
5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 9125130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).