ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate

C24H25ClN2O5 — CID 54074888

IUPACethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(C(=O)Cl)cc2C(C)C)n1
InChIInChI=1S/C24H25ClN2O5/c1-6-32-24(29)17-13-19(22-20(30-4)8-7-9-21(22)31-5)27(26-17)18-11-10-15(23(25)28)12-16(18)14(2)3/h7-14H,6H2,1-5H3
InChIKeyMIZNBKYWZZUGFQ-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.24
Rot. Bonds8

About ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate

ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate (PubChem CID 54074888) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate
PubChem CID54074888
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Nameethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(C(=O)Cl)cc2C(C)C)n1
InChIInChI=1S/C24H25ClN2O5/c1-6-32-24(29)17-13-19(22-20(30-4)8-7-9-21(22)31-5)27(26-17)18-11-10-15(23(25)28)12-16(18)14(2)3/h7-14H,6H2,1-5H3
InChIKeyMIZNBKYWZZUGFQ-UHFFFAOYSA-N
XLogP5.24
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate (CID 54074888) is ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(C(=O)Cl)cc2C(C)C)n1.
What is the InChIKey of ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is MIZNBKYWZZUGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5/c1-6-32-24(29)17-13-19(22-20(30-4)8-7-9-21(22)31-5)27(26-17)18-11-10-15(23(25)28)12-16(18)14(2)3/h7-14H,6H2,1-5H3.
What are the key properties of ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate?
ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 456.93 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 54074888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).