5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one

C14H11Cl2N5O — CID 2801195

IUPAC5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)c(N)c1-c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H11Cl2N5O/c1-6-12(13(17)14(22)21-18-6)11-5-10(19-20-11)7-2-3-8(15)9(16)4-7/h2-5H,1H3,(H2,17,18)(H,19,20)(H,21,22)
InChIKeyYYJIRJHUKNBSKD-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.02
Rot. Bonds2

About 5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one

5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one (PubChem CID 2801195) has the molecular formula C14H11Cl2N5O and a molecular weight of 336.18 g/mol. Its IUPAC name is 5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one
PubChem CID2801195
Molecular FormulaC14H11Cl2N5O
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC Name5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)c(N)c1-c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H11Cl2N5O/c1-6-12(13(17)14(22)21-18-6)11-5-10(19-20-11)7-2-3-8(15)9(16)4-7/h2-5H,1H3,(H2,17,18)(H,19,20)(H,21,22)
InChIKeyYYJIRJHUKNBSKD-UHFFFAOYSA-N
XLogP3.02
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one (CID 2801195) is 5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one is Cc1n[nH]c(=O)c(N)c1-c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1.
What is the InChIKey of 5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one?
The InChIKey is YYJIRJHUKNBSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5O/c1-6-12(13(17)14(22)21-18-6)11-5-10(19-20-11)7-2-3-8(15)9(16)4-7/h2-5H,1H3,(H2,17,18)(H,19,20)(H,21,22).
What are the key properties of 5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one?
5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one has a molecular weight of 336.18 g/mol, XLogP of 3.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 2801195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).