1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C21H22N6O2 — CID 118236635

IUPAC1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2ccn[nH]2)cc1C
InChIInChI=1S/C21H22N6O2/c1-4-15-6-5-7-19(27-21(28)26(3)24-25-27)17(15)13-29-20-9-8-16(12-14(20)2)18-10-11-22-23-18/h5-12H,4,13H2,1-3H3,(H,22,23)
InChIKeyAXZLLZLDGWUEGD-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.81
Rot. Bonds6

About 1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118236635) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118236635
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2ccn[nH]2)cc1C
InChIInChI=1S/C21H22N6O2/c1-4-15-6-5-7-19(27-21(28)26(3)24-25-27)17(15)13-29-20-9-8-16(12-14(20)2)18-10-11-22-23-18/h5-12H,4,13H2,1-3H3,(H,22,23)
InChIKeyAXZLLZLDGWUEGD-UHFFFAOYSA-N
XLogP2.81
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 118236635) is 1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2ccn[nH]2)cc1C.
What is the InChIKey of 1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is AXZLLZLDGWUEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-4-15-6-5-7-19(27-21(28)26(3)24-25-27)17(15)13-29-20-9-8-16(12-14(20)2)18-10-11-22-23-18/h5-12H,4,13H2,1-3H3,(H,22,23).
What are the key properties of 1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 390.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).