N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide

C27H23FN4O3 — CID 134397036

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(-c3ccccc3F)c2)n1
InChIInChI=1S/C27H23FN4O3/c1-17-14-24(27(35)30-23(25(33)26(29)34)15-18-8-3-2-4-9-18)32(31-17)20-11-7-10-19(16-20)21-12-5-6-13-22(21)28/h2-14,16,23H,15H2,1H3,(H2,29,34)(H,30,35)
InChIKeyBJRKTLWPDASVQA-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.38
Rot. Bonds8

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 134397036) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID134397036
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(-c3ccccc3F)c2)n1
InChIInChI=1S/C27H23FN4O3/c1-17-14-24(27(35)30-23(25(33)26(29)34)15-18-8-3-2-4-9-18)32(31-17)20-11-7-10-19(16-20)21-12-5-6-13-22(21)28/h2-14,16,23H,15H2,1H3,(H2,29,34)(H,30,35)
InChIKeyBJRKTLWPDASVQA-UHFFFAOYSA-N
XLogP3.38
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.38
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-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397037
N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 153484147
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide
CID 165387000
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 142316952
2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide
CID 134397013
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 142753710
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397042
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397026
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 142753807
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 134397170
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 142753634
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 142753795

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 134397036) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(-c3ccccc3F)c2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is BJRKTLWPDASVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-17-14-24(27(35)30-23(25(33)26(29)34)15-18-8-3-2-4-9-18)32(31-17)20-11-7-10-19(16-20)21-12-5-6-13-22(21)28/h2-14,16,23H,15H2,1H3,(H2,29,34)(H,30,35).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 134397036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).