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

C19H18N6O2 — CID 137142838

IUPAC4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one
SMILESCc1cccc(-n2nn[nH]c2=O)c1COc1cccc(-c2ccn(C)n2)c1
InChIInChI=1S/C19H18N6O2/c1-13-5-3-8-18(25-19(26)20-22-23-25)16(13)12-27-15-7-4-6-14(11-15)17-9-10-24(2)21-17/h3-11H,12H2,1-2H3,(H,20,23,26)
InChIKeyPUDBTXXSTBWPHQ-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.24
Rot. Bonds5

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

4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one (PubChem CID 137142838) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one
PubChem CID137142838
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one
SMILESCc1cccc(-n2nn[nH]c2=O)c1COc1cccc(-c2ccn(C)n2)c1
InChIInChI=1S/C19H18N6O2/c1-13-5-3-8-18(25-19(26)20-22-23-25)16(13)12-27-15-7-4-6-14(11-15)17-9-10-24(2)21-17/h3-11H,12H2,1-2H3,(H,20,23,26)
InChIKeyPUDBTXXSTBWPHQ-UHFFFAOYSA-N
XLogP2.24
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
CID 137161518
3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile
CID 137093102
4-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylphenyl]-1H-tetrazol-5-one
CID 137255181
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445
4-[2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]oxymethyl]-3-methylphenyl]-1H-tetrazol-5-one
CID 146631770
1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118965502
1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118907869
4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
CID 137003751
4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one
CID 144772941
4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one
CID 137255187
ethane;4-(2-methylphenyl)-1H-tetrazol-5-one
CID 145130008
4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one
CID 137053095

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one (CID 137142838) is 4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one is Cc1cccc(-n2nn[nH]c2=O)c1COc1cccc(-c2ccn(C)n2)c1.
What is the InChIKey of 4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one?
The InChIKey is PUDBTXXSTBWPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-13-5-3-8-18(25-19(26)20-22-23-25)16(13)12-27-15-7-4-6-14(11-15)17-9-10-24(2)21-17/h3-11H,12H2,1-2H3,(H,20,23,26).
What are the key properties of 4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one?
4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one has a molecular weight of 362.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-[[3-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 137142838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).