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

C24H25ClN6O2 — CID 118290438

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2nn(C)c(Cl)c2C)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H25ClN6O2/c1-14-12-17(22-15(2)23(25)29(3)26-22)10-11-21(14)33-13-19-18(16-8-9-16)6-5-7-20(19)31-24(32)30(4)27-28-31/h5-7,10-12,16H,8-9,13H2,1-4H3
InChIKeyQSPMCRONCJIJDB-UHFFFAOYSA-N
MW464.96 g/mol
LogP4.09
Rot. Bonds6

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

1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one (PubChem CID 118290438) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
PubChem CID118290438
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2nn(C)c(Cl)c2C)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H25ClN6O2/c1-14-12-17(22-15(2)23(25)29(3)26-22)10-11-21(14)33-13-19-18(16-8-9-16)6-5-7-20(19)31-24(32)30(4)27-28-31/h5-7,10-12,16H,8-9,13H2,1-4H3
InChIKeyQSPMCRONCJIJDB-UHFFFAOYSA-N
XLogP4.09
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 54.09
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-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one (CID 118290438) is 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one is Cc1cc(-c2nn(C)c(Cl)c2C)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The InChIKey is QSPMCRONCJIJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-14-12-17(22-15(2)23(25)29(3)26-22)10-11-21(14)33-13-19-18(16-8-9-16)6-5-7-20(19)31-24(32)30(4)27-28-31/h5-7,10-12,16H,8-9,13H2,1-4H3.
What are the key properties of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one has a molecular weight of 464.96 g/mol, XLogP of 4.09, 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-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118290438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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