1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one

C23H24N4O3 — CID 118290399

IUPAC1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(C(=O)C2CC2)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H24N4O3/c1-14-12-17(22(28)16-8-9-16)10-11-21(14)30-13-19-18(15-6-7-15)4-3-5-20(19)27-23(29)26(2)24-25-27/h3-5,10-12,15-16H,6-9,13H2,1-2H3
InChIKeyYHPKMSIKKXKAOE-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.32
Rot. Bonds7

About 1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one (PubChem CID 118290399) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
PubChem CID118290399
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(C(=O)C2CC2)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H24N4O3/c1-14-12-17(22(28)16-8-9-16)10-11-21(14)30-13-19-18(15-6-7-15)4-3-5-20(19)27-23(29)26(2)24-25-27/h3-5,10-12,15-16H,6-9,13H2,1-2H3
InChIKeyYHPKMSIKKXKAOE-UHFFFAOYSA-N
XLogP3.32
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-cyclopropyl-2-[[2-methyl-4-(3-methyl-2-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367342
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-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118486617
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-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121449841
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 123342124
1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803551
1-[3-cyclopropyl-2-[(2-fluoro-6-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719209
1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290432

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one (CID 118290399) is 1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one is Cc1cc(C(=O)C2CC2)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The InChIKey is YHPKMSIKKXKAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-14-12-17(22(28)16-8-9-16)10-11-21(14)30-13-19-18(15-6-7-15)4-3-5-20(19)27-23(29)26(2)24-25-27/h3-5,10-12,15-16H,6-9,13H2,1-2H3.
What are the key properties of 1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one has a molecular weight of 404.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118290399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).