[2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

C19H22ClN3O4 — CID 7978522

IUPAC[2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)c1Cl
InChIInChI=1S/C19H22ClN3O4/c1-4-5-10-23-18(20)17(12(2)22-23)19(26)27-11-16(25)14-6-8-15(9-7-14)21-13(3)24/h6-9H,4-5,10-11H2,1-3H3,(H,21,24)
InChIKeyCRNACGMKIGFJBC-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.64
Rot. Bonds8

About [2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 7978522) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID7978522
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name[2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)c1Cl
InChIInChI=1S/C19H22ClN3O4/c1-4-5-10-23-18(20)17(12(2)22-23)19(26)27-11-16(25)14-6-8-15(9-7-14)21-13(3)24/h6-9H,4-5,10-11H2,1-3H3,(H,21,24)
InChIKeyCRNACGMKIGFJBC-UHFFFAOYSA-N
XLogP3.64
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904346
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978628
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978584
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978529
[2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978672
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978593
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 18280455
[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355652
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978642
[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575341
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978602
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8986946

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 7978522) is [2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is CCCCn1nc(C)c(C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)c1Cl.
What is the InChIKey of [2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is CRNACGMKIGFJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-4-5-10-23-18(20)17(12(2)22-23)19(26)27-11-16(25)14-6-8-15(9-7-14)21-13(3)24/h6-9H,4-5,10-11H2,1-3H3,(H,21,24).
What are the key properties of [2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7978522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).