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

C13H12FN3O — CID 166408288

IUPACN-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2cc(C)cn2)c(F)c1
InChIInChI=1S/C13H12FN3O/c1-3-13(18)16-10-4-5-12(11(14)6-10)17-8-9(2)7-15-17/h3-8H,1H2,2H3,(H,16,18)
InChIKeyGHTZHBQOPSPCJA-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.44
Rot. Bonds3

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

N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 166408288) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide
PubChem CID166408288
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC NameN-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2cc(C)cn2)c(F)c1
InChIInChI=1S/C13H12FN3O/c1-3-13(18)16-10-4-5-12(11(14)6-10)17-8-9(2)7-15-17/h3-8H,1H2,2H3,(H,16,18)
InChIKeyGHTZHBQOPSPCJA-UHFFFAOYSA-N
XLogP2.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 167846327
3-fluoro-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 71874249
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-2-methoxy-3-phenylprop-2-enamide
CID 154792704
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(3-hydroxybutyl)urea
CID 111435060
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
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 119330858
4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122085082
3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea
CID 126794238
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-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474913
(3R,4S)-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934228

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide (CID 166408288) is N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-n2cc(C)cn2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is GHTZHBQOPSPCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-3-13(18)16-10-4-5-12(11(14)6-10)17-8-9(2)7-15-17/h3-8H,1H2,2H3,(H,16,18).
What are the key properties of N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide?
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 245.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 166408288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).