1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide

C20H23FN4O4S — CID 166404937

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2cn(C3CCS(=O)(=O)C3)nc2C(C)C)ccc1F
InChIInChI=1S/C20H23FN4O4S/c1-4-18(26)23-17-9-13(5-6-16(17)21)22-20(27)15-10-25(24-19(15)12(2)3)14-7-8-30(28,29)11-14/h4-6,9-10,12,14H,1,7-8,11H2,2-3H3,(H,22,27)(H,23,26)
InChIKeyWIFMQCGBTIIOGT-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.88
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide (PubChem CID 166404937) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide
PubChem CID166404937
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2cn(C3CCS(=O)(=O)C3)nc2C(C)C)ccc1F
InChIInChI=1S/C20H23FN4O4S/c1-4-18(26)23-17-9-13(5-6-16(17)21)22-20(27)15-10-25(24-19(15)12(2)3)14-7-8-30(28,29)11-14/h4-6,9-10,12,14H,1,7-8,11H2,2-3H3,(H,22,27)(H,23,26)
InChIKeyWIFMQCGBTIIOGT-UHFFFAOYSA-N
XLogP2.88
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 166403649
1-cyclopentyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]pyrazole-4-carboxamide
CID 166409137
N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997404
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412424
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylpyrazole-4-carboxamide
CID 95781996
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997403
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone
CID 125147062
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-methylindole-4-carboxamide
CID 166405453
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 167951141
1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997394
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 166404942
N-(5-acetamido-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylbenzamide
CID 24673847

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide (CID 166404937) is 1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide is C=CC(=O)Nc1cc(NC(=O)c2cn(C3CCS(=O)(=O)C3)nc2C(C)C)ccc1F.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is WIFMQCGBTIIOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c1-4-18(26)23-17-9-13(5-6-16(17)21)22-20(27)15-10-25(24-19(15)12(2)3)14-7-8-30(28,29)11-14/h4-6,9-10,12,14H,1,7-8,11H2,2-3H3,(H,22,27)(H,23,26).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 166404937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).