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

C12H9Cl2N3O3 — CID 14421313

IUPACmethyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(Cl)cc(Cl)c2)c1C(N)=O
InChIInChI=1S/C12H9Cl2N3O3/c1-20-12(19)9-5-16-17(10(9)11(15)18)8-3-6(13)2-7(14)4-8/h2-5H,1H3,(H2,15,18)
InChIKeyUFJQVVUYCFHXFE-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.06
Rot. Bonds3

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

methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate (PubChem CID 14421313) has the molecular formula C12H9Cl2N3O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate
PubChem CID14421313
Molecular FormulaC12H9Cl2N3O3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Namemethyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(Cl)cc(Cl)c2)c1C(N)=O
InChIInChI=1S/C12H9Cl2N3O3/c1-20-12(19)9-5-16-17(10(9)11(15)18)8-3-6(13)2-7(14)4-8/h2-5H,1H3,(H2,15,18)
InChIKeyUFJQVVUYCFHXFE-UHFFFAOYSA-N
XLogP2.06
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate (CID 14421313) is methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cc(Cl)cc(Cl)c2)c1C(N)=O.
What is the InChIKey of methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate?
The InChIKey is UFJQVVUYCFHXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3/c1-20-12(19)9-5-16-17(10(9)11(15)18)8-3-6(13)2-7(14)4-8/h2-5H,1H3,(H2,15,18).
What are the key properties of methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate?
methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate has a molecular weight of 314.13 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 14421313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).