N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide

C22H19FN4O3 — CID 139005653

IUPACN-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)ccc1F
InChIInChI=1S/C22H19FN4O3/c1-4-19(28)25-18-12-15(10-11-17(18)23)24-22(30)21(29)20-13(2)26-27(14(20)3)16-8-6-5-7-9-16/h4-12H,1H2,2-3H3,(H,24,30)(H,25,28)
InChIKeySNJRPYCANXZKGP-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.57
Rot. Bonds6

About N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide

N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide (PubChem CID 139005653) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide
PubChem CID139005653
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC NameN-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)ccc1F
InChIInChI=1S/C22H19FN4O3/c1-4-19(28)25-18-12-15(10-11-17(18)23)24-22(30)21(29)20-13(2)26-27(14(20)3)16-8-6-5-7-9-16/h4-12H,1H2,2-3H3,(H,24,30)(H,25,28)
InChIKeySNJRPYCANXZKGP-UHFFFAOYSA-N
XLogP3.57
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26244719
N-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide
CID 55784945
N-[4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]phenyl]cyclopropanecarboxamide
CID 26059043
N-[3-(diethylaminomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 46449018
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]acetamide
CID 18227715
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide
CID 51274472
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-oxoacetamide
CID 26124459
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-(6-phenylmethoxy-3-pyridinyl)acetamide
CID 55879441
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 55464576
N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 139018825
1-(3-fluorophenyl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]pyrazole-3-carboxamide
CID 166405448

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide (CID 139005653) is N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)ccc1F.
What is the InChIKey of N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide?
The InChIKey is SNJRPYCANXZKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-4-19(28)25-18-12-15(10-11-17(18)23)24-22(30)21(29)20-13(2)26-27(14(20)3)16-8-6-5-7-9-16/h4-12H,1H2,2-3H3,(H,24,30)(H,25,28).
What are the key properties of N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide?
N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide has a molecular weight of 406.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 139005653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).