methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate

C12H10Cl2N2O3 — CID 57438563

IUPACmethyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O3/c1-19-12(18)10-5-11(17)15-16(10)6-7-2-3-8(13)4-9(7)14/h2-5H,6H2,1H3,(H,15,17)
InChIKeyPSXBKOOWKIQQAZ-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.32
Rot. Bonds3

About methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate

methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate (PubChem CID 57438563) has the molecular formula C12H10Cl2N2O3 and a molecular weight of 301.13 g/mol. Its IUPAC name is methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate
PubChem CID57438563
Molecular FormulaC12H10Cl2N2O3
Molecular Weight301.13 g/mol
Exact Mass300.01
IUPAC Namemethyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O3/c1-19-12(18)10-5-11(17)15-16(10)6-7-2-3-8(13)4-9(7)14/h2-5H,6H2,1H3,(H,15,17)
InChIKeyPSXBKOOWKIQQAZ-UHFFFAOYSA-N
XLogP2.32
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate (CID 57438563) is methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate is COC(=O)c1cc(=O)[nH]n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate?
The InChIKey is PSXBKOOWKIQQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3/c1-19-12(18)10-5-11(17)15-16(10)6-7-2-3-8(13)4-9(7)14/h2-5H,6H2,1H3,(H,15,17).
What are the key properties of methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate?
methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate has a molecular weight of 301.13 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dichlorophenyl)methyl]-5-oxo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 57438563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).