5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide

C19H20FN5O3 — CID 174996955

IUPAC5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide
SMILESC#CCN1C(=O)COc2cc(F)c(NC(=O)c3cnn(C(C)(C)C)c3N)cc21
InChIInChI=1S/C19H20FN5O3/c1-5-6-24-14-8-13(12(20)7-15(14)28-10-16(24)26)23-18(27)11-9-22-25(17(11)21)19(2,3)4/h1,7-9H,6,10,21H2,2-4H3,(H,23,27)
InChIKeyHFPDWFBZVHQMNM-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.97
Rot. Bonds3

About 5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide

5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide (PubChem CID 174996955) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide
PubChem CID174996955
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Name5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide
SMILESC#CCN1C(=O)COc2cc(F)c(NC(=O)c3cnn(C(C)(C)C)c3N)cc21
InChIInChI=1S/C19H20FN5O3/c1-5-6-24-14-8-13(12(20)7-15(14)28-10-16(24)26)23-18(27)11-9-22-25(17(11)21)19(2,3)4/h1,7-9H,6,10,21H2,2-4H3,(H,23,27)
InChIKeyHFPDWFBZVHQMNM-UHFFFAOYSA-N
XLogP1.97
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
CID 59940612
ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate
CID 57152812
7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 158711140
N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide
CID 14624839
N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide
CID 20719092
7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508456
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one
CID 57027432
6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508487
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 19436767
1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19023220
3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid
CID 82310522

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide (CID 174996955) is 5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide is C#CCN1C(=O)COc2cc(F)c(NC(=O)c3cnn(C(C)(C)C)c3N)cc21.
What is the InChIKey of 5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide?
The InChIKey is HFPDWFBZVHQMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-5-6-24-14-8-13(12(20)7-15(14)28-10-16(24)26)23-18(27)11-9-22-25(17(11)21)19(2,3)4/h1,7-9H,6,10,21H2,2-4H3,(H,23,27).
What are the key properties of 5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide?
5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide has a molecular weight of 385.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 174996955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).