[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

C22H21ClN4O4 — CID 25163689

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C22H21ClN4O4/c1-13-19(20(23)27(26-13)18-7-5-4-6-8-18)22(30)31-14(2)21(29)25-17-11-9-16(10-12-17)24-15(3)28/h4-12,14H,1-3H3,(H,24,28)(H,25,29)
InChIKeyPOFPUDLYBDZKKG-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.98
Rot. Bonds6

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 25163689) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID25163689
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C22H21ClN4O4/c1-13-19(20(23)27(26-13)18-7-5-4-6-8-18)22(30)31-14(2)21(29)25-17-11-9-16(10-12-17)24-15(3)28/h4-12,14H,1-3H3,(H,24,28)(H,25,29)
InChIKeyPOFPUDLYBDZKKG-UHFFFAOYSA-N
XLogP3.98
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (CID 25163689) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is POFPUDLYBDZKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-13-19(20(23)27(26-13)18-7-5-4-6-8-18)22(30)31-14(2)21(29)25-17-11-9-16(10-12-17)24-15(3)28/h4-12,14H,1-3H3,(H,24,28)(H,25,29).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 440.89 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 25163689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).