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

C24H25N5O4 — CID 134397013

IUPAC2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide
SMILESCC(=O)NCc1cccc(-n2nc(C)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1
InChIInChI=1S/C24H25N5O4/c1-15-11-21(29(28-15)19-10-6-9-18(12-19)14-26-16(2)30)24(33)27-20(22(31)23(25)32)13-17-7-4-3-5-8-17/h3-12,20H,13-14H2,1-2H3,(H2,25,32)(H,26,30)(H,27,33)
InChIKeyIBKRZGHXRVEGDH-UHFFFAOYSA-N
MW447.50 g/mol
LogP1.21
Rot. Bonds9

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

2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide (PubChem CID 134397013) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide
PubChem CID134397013
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide
SMILESCC(=O)NCc1cccc(-n2nc(C)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1
InChIInChI=1S/C24H25N5O4/c1-15-11-21(29(28-15)19-10-6-9-18(12-19)14-26-16(2)30)24(33)27-20(22(31)23(25)32)13-17-7-4-3-5-8-17/h3-12,20H,13-14H2,1-2H3,(H2,25,32)(H,26,30)(H,27,33)
InChIKeyIBKRZGHXRVEGDH-UHFFFAOYSA-N
XLogP1.21
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 142753710
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 142316952
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-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397026
benzyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753670
methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753803
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 134397170
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397036
benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride
CID 165029035
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 142753807
benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene
CID 142317020
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397042

Frequently Asked Questions

What is the IUPAC name of 2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide (CID 134397013) is 2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide is CC(=O)NCc1cccc(-n2nc(C)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1.
What is the InChIKey of 2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide?
The InChIKey is IBKRZGHXRVEGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-15-11-21(29(28-15)19-10-6-9-18(12-19)14-26-16(2)30)24(33)27-20(22(31)23(25)32)13-17-7-4-3-5-8-17/h3-12,20H,13-14H2,1-2H3,(H2,25,32)(H,26,30)(H,27,33).
What are the key properties of 2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide?
2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 1.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 134397013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).