[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C23H22ClFN4O4 — CID 24526931

IUPAC[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C23H22ClFN4O4/c1-15-21(22(24)29(27-15)13-16-5-3-2-4-6-16)23(32)33-14-20(31)28(12-11-19(26)30)18-9-7-17(25)8-10-18/h2-10H,11-14H2,1H3,(H2,26,30)
InChIKeyWZNRTHXDYVECIB-UHFFFAOYSA-N
MW472.90 g/mol
LogP3.10
Rot. Bonds9

About [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 24526931) has the molecular formula C23H22ClFN4O4 and a molecular weight of 472.90 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID24526931
Molecular FormulaC23H22ClFN4O4
Molecular Weight472.90 g/mol
Exact Mass472.13
IUPAC Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C23H22ClFN4O4/c1-15-21(22(24)29(27-15)13-16-5-3-2-4-6-16)23(32)33-14-20(31)28(12-11-19(26)30)18-9-7-17(25)8-10-18/h2-10H,11-14H2,1H3,(H2,26,30)
InChIKeyWZNRTHXDYVECIB-UHFFFAOYSA-N
XLogP3.10
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 46810859
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4857925
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355660
N-(3-amino-3-oxopropyl)-1-benzyl-N-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17483240
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 24526825
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 24526169
[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 42144871
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 55356022
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 24596952
(2-morpholin-4-yl-2-oxoethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557432

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 24526931) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N(CCC(N)=O)c1ccc(F)cc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is WZNRTHXDYVECIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O4/c1-15-21(22(24)29(27-15)13-16-5-3-2-4-6-16)23(32)33-14-20(31)28(12-11-19(26)30)18-9-7-17(25)8-10-18/h2-10H,11-14H2,1H3,(H2,26,30).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 472.90 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 24526931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).