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

C14H13ClN2O4 — CID 3597203

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2nn(C)cc2Cl)cc1
InChIInChI=1S/C14H13ClN2O4/c1-17-7-11(15)13(16-17)14(19)21-8-12(18)9-3-5-10(20-2)6-4-9/h3-7H,8H2,1-2H3
InChIKeyFTPBTOKCGCMJFM-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.12
Rot. Bonds5

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

[2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate (PubChem CID 3597203) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
PubChem CID3597203
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2nn(C)cc2Cl)cc1
InChIInChI=1S/C14H13ClN2O4/c1-17-7-11(15)13(16-17)14(19)21-8-12(18)9-3-5-10(20-2)6-4-9/h3-7H,8H2,1-2H3
InChIKeyFTPBTOKCGCMJFM-UHFFFAOYSA-N
XLogP2.12
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate (CID 3597203) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate is COc1ccc(C(=O)COC(=O)c2nn(C)cc2Cl)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The InChIKey is FTPBTOKCGCMJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-17-7-11(15)13(16-17)14(19)21-8-12(18)9-3-5-10(20-2)6-4-9/h3-7H,8H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate has a molecular weight of 308.72 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 3597203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).