3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide

C21H19FN4O3 — CID 55784945

IUPAC3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1cc(C(N)=O)cc(F)c1C
InChIInChI=1S/C21H19FN4O3/c1-11-16(22)9-14(20(23)28)10-17(11)24-21(29)19(27)18-12(2)25-26(13(18)3)15-7-5-4-6-8-15/h4-10H,1-3H3,(H2,23,28)(H,24,29)
InChIKeyDWLBUFOQKKDKAK-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.86
Rot. Bonds5

About 3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide

3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide (PubChem CID 55784945) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide
PubChem CID55784945
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1cc(C(N)=O)cc(F)c1C
InChIInChI=1S/C21H19FN4O3/c1-11-16(22)9-14(20(23)28)10-17(11)24-21(29)19(27)18-12(2)25-26(13(18)3)15-7-5-4-6-8-15/h4-10H,1-3H3,(H2,23,28)(H,24,29)
InChIKeyDWLBUFOQKKDKAK-UHFFFAOYSA-N
XLogP2.86
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 139005653
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
N-(2,5-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26244719
N-[3-(diethylaminomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 46449018
5-fluoro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 121222038
N-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 30589393
N-[4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]phenyl]cyclopropanecarboxamide
CID 26059043
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]acetamide
CID 18227715
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 55464576
2-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 55493349

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide (CID 55784945) is 3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1cc(C(N)=O)cc(F)c1C.
What is the InChIKey of 3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide?
The InChIKey is DWLBUFOQKKDKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-11-16(22)9-14(20(23)28)10-17(11)24-21(29)19(27)18-12(2)25-26(13(18)3)15-7-5-4-6-8-15/h4-10H,1-3H3,(H2,23,28)(H,24,29).
What are the key properties of 3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide?
3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide has a molecular weight of 394.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 55784945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).