methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate

C14H13N5O2 — CID 107346184

IUPACmethyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2nnc(C)c3ccccc23)cc1N
InChIInChI=1S/C14H13N5O2/c1-8-9-5-3-4-6-10(9)13(17-16-8)19-7-11(15)12(18-19)14(20)21-2/h3-7H,15H2,1-2H3
InChIKeyBDOGHTRQKVMXLW-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.49
Rot. Bonds2

About methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate

methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate (PubChem CID 107346184) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate
PubChem CID107346184
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Namemethyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2nnc(C)c3ccccc23)cc1N
InChIInChI=1S/C14H13N5O2/c1-8-9-5-3-4-6-10(9)13(17-16-8)19-7-11(15)12(18-19)14(20)21-2/h3-7H,15H2,1-2H3
InChIKeyBDOGHTRQKVMXLW-UHFFFAOYSA-N
XLogP1.49
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate (CID 107346184) is methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate is COC(=O)c1nn(-c2nnc(C)c3ccccc23)cc1N.
What is the InChIKey of methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate?
The InChIKey is BDOGHTRQKVMXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-8-9-5-3-4-6-10(9)13(17-16-8)19-7-11(15)12(18-19)14(20)21-2/h3-7H,15H2,1-2H3.
What are the key properties of methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate?
methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(4-methylphthalazin-1-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 107346184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).