1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C24H26F2N6O3 — CID 118244000

IUPAC1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2nn(C)c(OCC(F)F)c2C)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H26F2N6O3/c1-14-7-6-8-19(32-24(33)31(5)28-29-32)18(14)12-34-20-10-9-17(11-15(20)2)22-16(3)23(30(4)27-22)35-13-21(25)26/h6-11,21H,12-13H2,1-5H3
InChIKeyKEKVSXPNIRKPAG-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.51
Rot. Bonds8

About 1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118244000) has the molecular formula C24H26F2N6O3 and a molecular weight of 484.51 g/mol. Its IUPAC name is 1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118244000
Molecular FormulaC24H26F2N6O3
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2nn(C)c(OCC(F)F)c2C)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H26F2N6O3/c1-14-7-6-8-19(32-24(33)31(5)28-29-32)18(14)12-34-20-10-9-17(11-15(20)2)22-16(3)23(30(4)27-22)35-13-21(25)26/h6-11,21H,12-13H2,1-5H3
InChIKeyKEKVSXPNIRKPAG-UHFFFAOYSA-N
XLogP3.51
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118244000) is 1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cc(-c2nn(C)c(OCC(F)F)c2C)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is KEKVSXPNIRKPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O3/c1-14-7-6-8-19(32-24(33)31(5)28-29-32)18(14)12-34-20-10-9-17(11-15(20)2)22-16(3)23(30(4)27-22)35-13-21(25)26/h6-11,21H,12-13H2,1-5H3.
What are the key properties of 1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 484.51 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[5-(2,2-difluoroethoxy)-1,4-dimethylpyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118244000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).