methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate

C17H15ClN4O2 — CID 131730043

IUPACmethyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(-c2ccc(Cl)nn2)c1-c1ccccc1
InChIInChI=1S/C17H15ClN4O2/c1-11-13(10-16(23)24-2)17(12-6-4-3-5-7-12)22(21-11)15-9-8-14(18)19-20-15/h3-9H,10H2,1-2H3
InChIKeyKCRPWNKHLOSADD-UHFFFAOYSA-N
MW342.79 g/mol
LogP3.01
Rot. Bonds4

About methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate

methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate (PubChem CID 131730043) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate
PubChem CID131730043
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Namemethyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(-c2ccc(Cl)nn2)c1-c1ccccc1
InChIInChI=1S/C17H15ClN4O2/c1-11-13(10-16(23)24-2)17(12-6-4-3-5-7-12)22(21-11)15-9-8-14(18)19-20-15/h3-9H,10H2,1-2H3
InChIKeyKCRPWNKHLOSADD-UHFFFAOYSA-N
XLogP3.01
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate (CID 131730043) is methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate is COC(=O)Cc1c(C)nn(-c2ccc(Cl)nn2)c1-c1ccccc1.
What is the InChIKey of methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate?
The InChIKey is KCRPWNKHLOSADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-11-13(10-16(23)24-2)17(12-6-4-3-5-7-12)22(21-11)15-9-8-14(18)19-20-15/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate?
methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate has a molecular weight of 342.79 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]acetate is sourced from PubChem (CID 131730043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).