[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

C23H22ClN3O4 — CID 18280455

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C23H22ClN3O4/c1-3-7-20(29)25-17-12-10-16(11-13-17)19(28)14-31-23(30)21-15(2)26-27(22(21)24)18-8-5-4-6-9-18/h4-6,8-13H,3,7,14H2,1-2H3,(H,25,29)
InChIKeyDNBAORABZJSNAT-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.61
Rot. Bonds8

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 18280455) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID18280455
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C23H22ClN3O4/c1-3-7-20(29)25-17-12-10-16(11-13-17)19(28)14-31-23(30)21-15(2)26-27(22(21)24)18-8-5-4-6-9-18/h4-6,8-13H,3,7,14H2,1-2H3,(H,25,29)
InChIKeyDNBAORABZJSNAT-UHFFFAOYSA-N
XLogP4.61
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220
[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575341
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 32797220
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8575963
[2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978522
[2-(ethylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557526
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502089
[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
[2-(2-carbamoylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557582
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
CID 46805683
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576334
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (CID 18280455) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is DNBAORABZJSNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-3-7-20(29)25-17-12-10-16(11-13-17)19(28)14-31-23(30)21-15(2)26-27(22(21)24)18-8-5-4-6-9-18/h4-6,8-13H,3,7,14H2,1-2H3,(H,25,29).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 18280455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).