methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate

C17H11Cl3N2O2 — CID 1477228

IUPACmethyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H11Cl3N2O2/c1-24-17(23)15-9-16(10-5-6-13(19)14(20)7-10)22(21-15)12-4-2-3-11(18)8-12/h2-9H,1H3
InChIKeyBWUFXVPFMXXCRL-UHFFFAOYSA-N
MW381.65 g/mol
LogP5.29
Rot. Bonds3

About methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate

methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate (PubChem CID 1477228) has the molecular formula C17H11Cl3N2O2 and a molecular weight of 381.65 g/mol. Its IUPAC name is methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate
PubChem CID1477228
Molecular FormulaC17H11Cl3N2O2
Molecular Weight381.65 g/mol
Exact Mass379.99
IUPAC Namemethyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H11Cl3N2O2/c1-24-17(23)15-9-16(10-5-6-13(19)14(20)7-10)22(21-15)12-4-2-3-11(18)8-12/h2-9H,1H3
InChIKeyBWUFXVPFMXXCRL-UHFFFAOYSA-N
XLogP5.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate (CID 1477228) is methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate?
The InChIKey is BWUFXVPFMXXCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2O2/c1-24-17(23)15-9-16(10-5-6-13(19)14(20)7-10)22(21-15)12-4-2-3-11(18)8-12/h2-9H,1H3.
What are the key properties of methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate?
methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate has a molecular weight of 381.65 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 1477228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).