N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide

C21H17F3N4O3 — CID 134397577

IUPACN-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(=O)C(N)=O)c(-c2ccccc2F)n1
InChIInChI=1S/C21H17F3N4O3/c1-28-10-15(18(27-28)14-4-2-3-5-16(14)24)21(31)26-17(19(29)20(25)30)8-11-6-12(22)9-13(23)7-11/h2-7,9-10,17H,8H2,1H3,(H2,25,30)(H,26,31)
InChIKeyKZMNSMGOJOSICD-UHFFFAOYSA-N
MW430.39 g/mol
LogP1.90
Rot. Bonds7

About N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide

N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 134397577) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID134397577
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC NameN-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(=O)C(N)=O)c(-c2ccccc2F)n1
InChIInChI=1S/C21H17F3N4O3/c1-28-10-15(18(27-28)14-4-2-3-5-16(14)24)21(31)26-17(19(29)20(25)30)8-11-6-12(22)9-13(23)7-11/h2-7,9-10,17H,8H2,1H3,(H2,25,30)(H,26,31)
InChIKeyKZMNSMGOJOSICD-UHFFFAOYSA-N
XLogP1.90
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide (CID 134397577) is N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(=O)C(N)=O)c(-c2ccccc2F)n1.
What is the InChIKey of N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is KZMNSMGOJOSICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-28-10-15(18(27-28)14-4-2-3-5-16(14)24)21(31)26-17(19(29)20(25)30)8-11-6-12(22)9-13(23)7-11/h2-7,9-10,17H,8H2,1H3,(H2,25,30)(H,26,31).
What are the key properties of N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide?
N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134397577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).