4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C15H14Cl2N4O2 — CID 139229933

IUPAC4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1cccc(Cl)c1Cl)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C15H14Cl2N4O2/c1-6-10(14(22)20-18-6)12(11-7(2)19-21-15(11)23)8-4-3-5-9(16)13(8)17/h3-5,12H,1-2H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyZDUPMBMARNTVDM-UHFFFAOYSA-N
MW353.21 g/mol
LogP2.82
Rot. Bonds3

About 4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 139229933) has the molecular formula C15H14Cl2N4O2 and a molecular weight of 353.21 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID139229933
Molecular FormulaC15H14Cl2N4O2
Molecular Weight353.21 g/mol
Exact Mass352.05
IUPAC Name4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1cccc(Cl)c1Cl)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C15H14Cl2N4O2/c1-6-10(14(22)20-18-6)12(11-7(2)19-21-15(11)23)8-4-3-5-9(16)13(8)17/h3-5,12H,1-2H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyZDUPMBMARNTVDM-UHFFFAOYSA-N
XLogP2.82
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 139229933) is 4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1cccc(Cl)c1Cl)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is ZDUPMBMARNTVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O2/c1-6-10(14(22)20-18-6)12(11-7(2)19-21-15(11)23)8-4-3-5-9(16)13(8)17/h3-5,12H,1-2H3,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 353.21 g/mol, XLogP of 2.82, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 139229933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).