N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide

C20H17FN4O3 — CID 142753568

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide
SMILESNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cnn1-c1ccccc1
InChIInChI=1S/C20H17FN4O3/c21-15-12-23-25(14-9-5-2-6-10-14)17(15)20(28)24-16(18(26)19(22)27)11-13-7-3-1-4-8-13/h1-10,12,16H,11H2,(H2,22,27)(H,24,28)/t16-/m0/s1
InChIKeyAYQPURWRXJHZSI-INIZCTEOSA-N
MW380.38 g/mol
LogP1.41
Rot. Bonds7

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide (PubChem CID 142753568) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide
PubChem CID142753568
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide
SMILESNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cnn1-c1ccccc1
InChIInChI=1S/C20H17FN4O3/c21-15-12-23-25(14-9-5-2-6-10-14)17(15)20(28)24-16(18(26)19(22)27)11-13-7-3-1-4-8-13/h1-10,12,16H,11H2,(H2,22,27)(H,24,28)/t16-/m0/s1
InChIKeyAYQPURWRXJHZSI-INIZCTEOSA-N
XLogP1.41
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.41
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-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyltriazole-4-carboxamide
CID 142753841
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide
CID 134396938
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide
CID 142753520
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 142753844
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide
CID 134397760
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397037
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397036
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397042
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 153386297
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-pyridin-4-ylimidazole-4-carboxamide
CID 153385592
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-indazol-1-yl-1,3-thiazole-5-carboxamide
CID 134396771

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide (CID 142753568) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide is NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cnn1-c1ccccc1.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide?
The InChIKey is AYQPURWRXJHZSI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17FN4O3/c21-15-12-23-25(14-9-5-2-6-10-14)17(15)20(28)24-16(18(26)19(22)27)11-13-7-3-1-4-8-13/h1-10,12,16H,11H2,(H2,22,27)(H,24,28)/t16-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 142753568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).