N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide

C21H19FN4O2 — CID 167846327

IUPACN-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)Nc2ccc(-n3cc(C)cn3)c(F)c2)cc1
InChIInChI=1S/C21H19FN4O2/c1-3-20(27)24-16-6-4-15(5-7-16)10-21(28)25-17-8-9-19(18(22)11-17)26-13-14(2)12-23-26/h3-9,11-13H,1,10H2,2H3,(H,24,27)(H,25,28)
InChIKeyWEVIJHQSRBXEFJ-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.63
Rot. Bonds6

About N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide

N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 167846327) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID167846327
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC NameN-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)Nc2ccc(-n3cc(C)cn3)c(F)c2)cc1
InChIInChI=1S/C21H19FN4O2/c1-3-20(27)24-16-6-4-15(5-7-16)10-21(28)25-17-8-9-19(18(22)11-17)26-13-14(2)12-23-26/h3-9,11-13H,1,10H2,2H3,(H,24,27)(H,25,28)
InChIKeyWEVIJHQSRBXEFJ-UHFFFAOYSA-N
XLogP3.63
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide
CID 166408288
3-fluoro-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 71874249
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(3-hydroxybutyl)urea
CID 111435060
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]acetamide
CID 119796616
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437782
2-amino-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-methylpentanamide;hydrochloride
CID 119796623
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474913
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-2-methoxy-3-phenylprop-2-enamide
CID 154792704
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 119330858
3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea
CID 126794238
4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122085082
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(4-nitrophenyl)acetamide
CID 55813608

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide (CID 167846327) is N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CC(=O)Nc2ccc(-n3cc(C)cn3)c(F)c2)cc1.
What is the InChIKey of N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is WEVIJHQSRBXEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-3-20(27)24-16-6-4-15(5-7-16)10-21(28)25-17-8-9-19(18(22)11-17)26-13-14(2)12-23-26/h3-9,11-13H,1,10H2,2H3,(H,24,27)(H,25,28).
What are the key properties of N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 378.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 167846327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).