1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C23H24ClN5O2 — CID 154473115

IUPAC1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCC1=CCC(C)C(c2ccc(OCc3c(Cl)cccc3-n3nnn(C)c3=O)c(C)c2)=N1
InChIInChI=1S/C23H24ClN5O2/c1-14-8-9-16(3)25-22(14)17-10-11-21(15(2)12-17)31-13-18-19(24)6-5-7-20(18)29-23(30)28(4)26-27-29/h5-7,9-12,14H,8,13H2,1-4H3
InChIKeyLZJNAROCQZCNSR-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.24
Rot. Bonds5

About 1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 154473115) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID154473115
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCC1=CCC(C)C(c2ccc(OCc3c(Cl)cccc3-n3nnn(C)c3=O)c(C)c2)=N1
InChIInChI=1S/C23H24ClN5O2/c1-14-8-9-16(3)25-22(14)17-10-11-21(15(2)12-17)31-13-18-19(24)6-5-7-20(18)29-23(30)28(4)26-27-29/h5-7,9-12,14H,8,13H2,1-4H3
InChIKeyLZJNAROCQZCNSR-UHFFFAOYSA-N
XLogP4.24
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 121336359
1-[3-chloro-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236540
1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236493
1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140719108
1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 90467886
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290438
1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236373
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
ethyl 4-[4-[[2-chloro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate
CID 118236315

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 154473115) is 1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CC1=CCC(C)C(c2ccc(OCc3c(Cl)cccc3-n3nnn(C)c3=O)c(C)c2)=N1.
What is the InChIKey of 1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is LZJNAROCQZCNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-14-8-9-16(3)25-22(14)17-10-11-21(15(2)12-17)31-13-18-19(24)6-5-7-20(18)29-23(30)28(4)26-27-29/h5-7,9-12,14H,8,13H2,1-4H3.
What are the key properties of 1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 437.93 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 154473115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).