1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C22H22F2N6O2 — CID 118243996

IUPAC1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cc(C(F)F)n(C)n2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H22F2N6O2/c1-13-6-5-7-18(30-22(31)29(4)26-27-30)16(13)12-32-20-9-8-15(10-14(20)2)17-11-19(21(23)24)28(3)25-17/h5-11,21H,12H2,1-4H3
InChIKeyUOQPMRLYCZJJDD-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.50
Rot. Bonds6

About 1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118243996) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118243996
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cc(C(F)F)n(C)n2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H22F2N6O2/c1-13-6-5-7-18(30-22(31)29(4)26-27-30)16(13)12-32-20-9-8-15(10-14(20)2)17-11-19(21(23)24)28(3)25-17/h5-11,21H,12H2,1-4H3
InChIKeyUOQPMRLYCZJJDD-UHFFFAOYSA-N
XLogP3.50
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118243996) is 1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cc(-c2cc(C(F)F)n(C)n2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is UOQPMRLYCZJJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-13-6-5-7-18(30-22(31)29(4)26-27-30)16(13)12-32-20-9-8-15(10-14(20)2)17-11-19(21(23)24)28(3)25-17/h5-11,21H,12H2,1-4H3.
What are the key properties of 1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 440.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118243996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).