1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C20H19ClN6O2 — CID 175441280

IUPAC1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1CCOc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H19ClN6O2/c1-14-4-3-5-18(27-20(28)25(2)23-24-27)17(14)11-13-29-19-10-12-26(22-19)16-8-6-15(21)7-9-16/h3-10,12H,11,13H2,1-2H3
InChIKeyAWOTUBXXWNWBJM-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.74
Rot. Bonds6

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

1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 175441280) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID175441280
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1CCOc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H19ClN6O2/c1-14-4-3-5-18(27-20(28)25(2)23-24-27)17(14)11-13-29-19-10-12-26(22-19)16-8-6-15(21)7-9-16/h3-10,12H,11,13H2,1-2H3
InChIKeyAWOTUBXXWNWBJM-UHFFFAOYSA-N
XLogP2.74
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 71769204
1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one
CID 152651792
1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236324
1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one
CID 142723539
1-methyl-4-[3-methyl-2-[[1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one
CID 121382162
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-1-methylhydrazine
CID 155217844
1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049208
1-[2-[[5-(4-chlorophenyl)-2-fluorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118965545
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyl-5-methylidenetetrazole
CID 142494394
(4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
CID 142358810
1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
CID 118409259
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 175441280) is 1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1CCOc1ccn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is AWOTUBXXWNWBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-14-4-3-5-18(27-20(28)25(2)23-24-27)17(14)11-13-29-19-10-12-26(22-19)16-8-6-15(21)7-9-16/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 410.87 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 175441280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).