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

C14H14ClN3O3 — CID 3277498

IUPAC[2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nn(C)cc2Cl)cc1
InChIInChI=1S/C14H14ClN3O3/c1-9-3-5-10(6-4-9)16-12(19)8-21-14(20)13-11(15)7-18(2)17-13/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeyRRIVKRCIRNPODT-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.18
Rot. Bonds4

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

[2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate (PubChem CID 3277498) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
PubChem CID3277498
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nn(C)cc2Cl)cc1
InChIInChI=1S/C14H14ClN3O3/c1-9-3-5-10(6-4-9)16-12(19)8-21-14(20)13-11(15)7-18(2)17-13/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeyRRIVKRCIRNPODT-UHFFFAOYSA-N
XLogP2.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate (CID 3277498) is [2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2nn(C)cc2Cl)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The InChIKey is RRIVKRCIRNPODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-9-3-5-10(6-4-9)16-12(19)8-21-14(20)13-11(15)7-18(2)17-13/h3-7H,8H2,1-2H3,(H,16,19).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate has a molecular weight of 307.74 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 3277498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).