1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C20H20N6O3 — CID 71769204

IUPAC1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccc(-n2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)n2)cc1
InChIInChI=1S/C20H20N6O3/c1-14-5-4-6-18(26-20(27)24(2)22-23-26)17(14)13-29-19-11-12-25(21-19)15-7-9-16(28-3)10-8-15/h4-12H,13H2,1-3H3
InChIKeySGQQDMRAKGLDNR-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.05
Rot. Bonds6

About 1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 71769204) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID71769204
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccc(-n2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)n2)cc1
InChIInChI=1S/C20H20N6O3/c1-14-5-4-6-18(26-20(27)24(2)22-23-26)17(14)13-29-19-11-12-25(21-19)15-7-9-16(28-3)10-8-15/h4-12H,13H2,1-3H3
InChIKeySGQQDMRAKGLDNR-UHFFFAOYSA-N
XLogP2.05
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 71769204) is 1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is COc1ccc(-n2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)n2)cc1.
What is the InChIKey of 1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is SGQQDMRAKGLDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-14-5-4-6-18(26-20(27)24(2)22-23-26)17(14)13-29-19-11-12-25(21-19)15-7-9-16(28-3)10-8-15/h4-12H,13H2,1-3H3.
What are the key properties of 1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 392.42 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 71769204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).