ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

C20H18ClN3O4 — CID 60519498

IUPACethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-2-27-20(26)19-17(12-24(23-19)14-8-4-3-5-9-14)28-13-18(25)22-16-11-7-6-10-15(16)21/h3-12H,2,13H2,1H3,(H,22,25)
InChIKeyPKUQWMTUVQBSRO-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.72
Rot. Bonds7

About ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 60519498) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID60519498
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Nameethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-2-27-20(26)19-17(12-24(23-19)14-8-4-3-5-9-14)28-13-18(25)22-16-11-7-6-10-15(16)21/h3-12H,2,13H2,1H3,(H,22,25)
InChIKeyPKUQWMTUVQBSRO-UHFFFAOYSA-N
XLogP3.72
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750346
ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750253
ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703385
ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750377
ethyl 4-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866900
ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753328
ethyl 4-[(5-chlorothiophen-2-yl)methoxy]-1-phenylpyrazole-3-carboxylate
CID 55868050
[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523396
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523394
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 60519498) is ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is PKUQWMTUVQBSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-2-27-20(26)19-17(12-24(23-19)14-8-4-3-5-9-14)28-13-18(25)22-16-11-7-6-10-15(16)21/h3-12H,2,13H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 60519498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).