1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one

C19H19N7O4 — CID 91666655

IUPAC1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCOc1ccc(-n2ccc(OCc3ccccc3-n3nnn(C)c3=O)n2)c(OC)n1
InChIInChI=1S/C19H19N7O4/c1-24-19(27)26(23-22-24)14-7-5-4-6-13(14)12-30-17-10-11-25(21-17)15-8-9-16(28-2)20-18(15)29-3/h4-11H,12H2,1-3H3
InChIKeyRIBTUTVJKFXGDZ-UHFFFAOYSA-N
MW409.41 g/mol
LogP1.14
Rot. Bonds7

About 1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one

1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 91666655) has the molecular formula C19H19N7O4 and a molecular weight of 409.41 g/mol. Its IUPAC name is 1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID91666655
Molecular FormulaC19H19N7O4
Molecular Weight409.41 g/mol
Exact Mass409.15
IUPAC Name1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCOc1ccc(-n2ccc(OCc3ccccc3-n3nnn(C)c3=O)n2)c(OC)n1
InChIInChI=1S/C19H19N7O4/c1-24-19(27)26(23-22-24)14-7-5-4-6-13(14)12-30-17-10-11-25(21-17)15-8-9-16(28-2)20-18(15)29-3/h4-11H,12H2,1-3H3
InChIKeyRIBTUTVJKFXGDZ-UHFFFAOYSA-N
XLogP1.14
TPSA111.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one (CID 91666655) is 1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one is COc1ccc(-n2ccc(OCc3ccccc3-n3nnn(C)c3=O)n2)c(OC)n1.
What is the InChIKey of 1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is RIBTUTVJKFXGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O4/c1-24-19(27)26(23-22-24)14-7-5-4-6-13(14)12-30-17-10-11-25(21-17)15-8-9-16(28-2)20-18(15)29-3/h4-11H,12H2,1-3H3.
What are the key properties of 1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one?
1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 409.41 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 91666655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).