1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one

C21H22N6O2 — CID 118236445

IUPAC1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCc1cc(-c2ccn(C)n2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H22N6O2/c1-14-6-5-7-19(27-21(28)26(4)23-24-27)17(14)13-29-20-9-8-16(12-15(20)2)18-10-11-25(3)22-18/h5-12H,13H2,1-4H3
InChIKeyVHVCMKPRANXWKQ-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.56
Rot. Bonds5

About 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one (PubChem CID 118236445) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
PubChem CID118236445
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCc1cc(-c2ccn(C)n2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H22N6O2/c1-14-6-5-7-19(27-21(28)26(4)23-24-27)17(14)13-29-20-9-8-16(12-15(20)2)18-10-11-25(3)22-18/h5-12H,13H2,1-4H3
InChIKeyVHVCMKPRANXWKQ-UHFFFAOYSA-N
XLogP2.56
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90468032
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122413878
1-[2-[[4-(1-butylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236245
1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121367382
1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382578
5-ethoxy-1-methyl-3-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]pyrazole-4-carbaldehyde
CID 118236234
1-[2-[[4-[1-(fluoromethoxymethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 142292728
5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile
CID 121382570
1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566
1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236326

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one (CID 118236445) is 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one is Cc1cc(-c2ccn(C)n2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one?
The InChIKey is VHVCMKPRANXWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14-6-5-7-19(27-21(28)26(4)23-24-27)17(14)13-29-20-9-8-16(12-15(20)2)18-10-11-25(3)22-18/h5-12H,13H2,1-4H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one has a molecular weight of 390.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118236445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).