[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate

C13H11Cl2N3O3 — CID 3369461

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCn1cc(Cl)c(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C13H11Cl2N3O3/c1-18-6-10(15)12(17-18)13(20)21-7-11(19)16-9-4-2-3-8(14)5-9/h2-6H,7H2,1H3,(H,16,19)
InChIKeyLWJQIYMTHUIETP-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.52
Rot. Bonds4

About [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate

[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate (PubChem CID 3369461) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
PubChem CID3369461
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCn1cc(Cl)c(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C13H11Cl2N3O3/c1-18-6-10(15)12(17-18)13(20)21-7-11(19)16-9-4-2-3-8(14)5-9/h2-6H,7H2,1H3,(H,16,19)
InChIKeyLWJQIYMTHUIETP-UHFFFAOYSA-N
XLogP2.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate (CID 3369461) is [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate is Cn1cc(Cl)c(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The InChIKey is LWJQIYMTHUIETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c1-18-6-10(15)12(17-18)13(20)21-7-11(19)16-9-4-2-3-8(14)5-9/h2-6H,7H2,1H3,(H,16,19).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate has a molecular weight of 328.16 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 3369461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).