methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C19H18N6O4 — CID 121239738

IUPACmethyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(C(c2ccc(OC)cc2)c2ncn(C)n2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C19H18N6O4/c1-24-10-20-17(23-24)16(11-4-6-12(28-2)7-5-11)25-8-13-15(21-22-18(13)26)14(9-25)19(27)29-3/h4-10,16H,1-3H3,(H,22,26)
InChIKeyXTDKDIRLVYDHBF-UHFFFAOYSA-N
MW394.39 g/mol
LogP1.24
Rot. Bonds5

About methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 121239738) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID121239738
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Namemethyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(C(c2ccc(OC)cc2)c2ncn(C)n2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C19H18N6O4/c1-24-10-20-17(23-24)16(11-4-6-12(28-2)7-5-11)25-8-13-15(21-22-18(13)26)14(9-25)19(27)29-3/h4-10,16H,1-3H3,(H,22,26)
InChIKeyXTDKDIRLVYDHBF-UHFFFAOYSA-N
XLogP1.24
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 121239738) is methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(C(c2ccc(OC)cc2)c2ncn(C)n2)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is XTDKDIRLVYDHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-24-10-20-17(23-24)16(11-4-6-12(28-2)7-5-11)25-8-13-15(21-22-18(13)26)14(9-25)19(27)29-3/h4-10,16H,1-3H3,(H,22,26).
What are the key properties of methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 394.39 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 121239738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).