1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

C20H19ClN6O3 — CID 118033746

IUPAC1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1cc(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C20H19ClN6O3/c1-25-19(11-16(22-25)13-7-9-14(21)10-8-13)30-12-15-17(5-4-6-18(15)29-3)27-20(28)26(2)23-24-27/h4-11H,12H2,1-3H3
InChIKeyMUMLXHCNUFQQOD-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.61
Rot. Bonds6

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

1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (PubChem CID 118033746) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is 1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
PubChem CID118033746
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1cc(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C20H19ClN6O3/c1-25-19(11-16(22-25)13-7-9-14(21)10-8-13)30-12-15-17(5-4-6-18(15)29-3)27-20(28)26(2)23-24-27/h4-11H,12H2,1-3H3
InChIKeyMUMLXHCNUFQQOD-UHFFFAOYSA-N
XLogP2.61
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (CID 118033746) is 1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1COc1cc(-c2ccc(Cl)cc2)nn1C.
What is the InChIKey of 1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is MUMLXHCNUFQQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c1-25-19(11-16(22-25)13-7-9-14(21)10-8-13)30-12-15-17(5-4-6-18(15)29-3)27-20(28)26(2)23-24-27/h4-11H,12H2,1-3H3.
What are the key properties of 1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 426.86 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118033746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).