1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C25H28N6O2 — CID 121449841

IUPAC1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cc(C)n(C)n2)c(C)cc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C25H28N6O2/c1-15-12-24(16(2)11-20(15)22-13-17(3)29(4)26-22)33-14-21-19(18-9-10-18)7-6-8-23(21)31-25(32)30(5)27-28-31/h6-8,11-13,18H,9-10,14H2,1-5H3
InChIKeyWWYKGWVIIRRXMC-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.75
Rot. Bonds6

About 1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 121449841) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID121449841
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cc(C)n(C)n2)c(C)cc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C25H28N6O2/c1-15-12-24(16(2)11-20(15)22-13-17(3)29(4)26-22)33-14-21-19(18-9-10-18)7-6-8-23(21)31-25(32)30(5)27-28-31/h6-8,11-13,18H,9-10,14H2,1-5H3
InChIKeyWWYKGWVIIRRXMC-UHFFFAOYSA-N
XLogP3.75
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one with MolForge

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Related Compounds

1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118486617
1-[3-cyclopropyl-2-[[2-methyl-4-(3-methyl-2-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367342
1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290399
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290438
1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118480852
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121367388
1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118290429
1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 123768391
1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803551
1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566
1-[3-cyclopropyl-2-[(2-fluoro-6-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719209

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 121449841) is 1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is Cc1cc(-c2cc(C)n(C)n2)c(C)cc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is WWYKGWVIIRRXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15-12-24(16(2)11-20(15)22-13-17(3)29(4)26-22)33-14-21-19(18-9-10-18)7-6-8-23(21)31-25(32)30(5)27-28-31/h6-8,11-13,18H,9-10,14H2,1-5H3.
What are the key properties of 1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 444.54 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121449841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).