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

C23H23ClN6O2 — CID 118290432

IUPAC1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
SMILESCc1cn(C)nc1-c1ccc(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)c(Cl)c1
InChIInChI=1S/C23H23ClN6O2/c1-14-12-28(2)25-22(14)16-9-10-21(19(24)11-16)32-13-18-17(15-7-8-15)5-4-6-20(18)30-23(31)29(3)26-27-30/h4-6,9-12,15H,7-8,13H2,1-3H3
InChIKeyPMLICLBZMRSFBS-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.78
Rot. Bonds6

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

1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one (PubChem CID 118290432) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
PubChem CID118290432
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
SMILESCc1cn(C)nc1-c1ccc(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)c(Cl)c1
InChIInChI=1S/C23H23ClN6O2/c1-14-12-28(2)25-22(14)16-9-10-21(19(24)11-16)32-13-18-17(15-7-8-15)5-4-6-20(18)30-23(31)29(3)26-27-30/h4-6,9-12,15H,7-8,13H2,1-3H3
InChIKeyPMLICLBZMRSFBS-UHFFFAOYSA-N
XLogP3.78
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[2-methyl-4-(3-methyl-2-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367342
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-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803551
1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121449841
1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290399
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-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 123342124
1-[3-cyclopropyl-2-[(2-fluoro-6-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719209
1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
CID 140803799
1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 123768391

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one (CID 118290432) is 1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one is Cc1cn(C)nc1-c1ccc(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)c(Cl)c1.
What is the InChIKey of 1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The InChIKey is PMLICLBZMRSFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-14-12-28(2)25-22(14)16-9-10-21(19(24)11-16)32-13-18-17(15-7-8-15)5-4-6-20(18)30-23(31)29(3)26-27-30/h4-6,9-12,15H,7-8,13H2,1-3H3.
What are the key properties of 1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one has a molecular weight of 450.93 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118290432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).