1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C20H19ClN6O2 — CID 118236324

IUPAC1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1ccn(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(Cl)c2)n1
InChIInChI=1S/C20H19ClN6O2/c1-13-5-4-6-18(27-20(28)25(3)23-24-27)16(13)12-29-19-8-7-15(11-17(19)21)26-10-9-14(2)22-26/h4-11H,12H2,1-3H3
InChIKeyJXIBKNPIKTUYKS-UHFFFAOYSA-N
MW410.87 g/mol
LogP3.00
Rot. Bonds5

About 1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118236324) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118236324
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1ccn(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(Cl)c2)n1
InChIInChI=1S/C20H19ClN6O2/c1-13-5-4-6-18(27-20(28)25(3)23-24-27)16(13)12-29-19-8-7-15(11-17(19)21)26-10-9-14(2)22-26/h4-11H,12H2,1-3H3
InChIKeyJXIBKNPIKTUYKS-UHFFFAOYSA-N
XLogP3.00
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236387
1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236393
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445
1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 71769204
1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236360
1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
CID 118535557
1-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]-3-methylpyrazole
CID 141397830
1-[2-[[5-(4-chlorophenyl)-2-fluorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118965545
1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 175441280
1-[2-[(4-acetyl-2-bromophenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262178
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-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118236324) is 1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1ccn(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(Cl)c2)n1.
What is the InChIKey of 1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is JXIBKNPIKTUYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-13-5-4-6-18(27-20(28)25(3)23-24-27)16(13)12-29-19-8-7-15(11-17(19)21)26-10-9-14(2)22-26/h4-11H,12H2,1-3H3.
What are the key properties of 1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 410.87 g/mol, XLogP of 3.00, 5 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-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).