1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one

C28H27ClN6O2 — CID 152651792

IUPAC1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one
SMILESCCCCc1cccc(-c2ccccc2-n2nnn(C)c2=O)c1COc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C28H27ClN6O2/c1-3-4-8-20-9-7-11-23(24-10-5-6-12-26(24)35-28(36)33(2)31-32-35)25(20)19-37-27-17-18-34(30-27)22-15-13-21(29)14-16-22/h5-7,9-18H,3-4,8,19H2,1-2H3
InChIKeyZHRVVYXCXXGIBX-UHFFFAOYSA-N
MW515.02 g/mol
LogP5.39
Rot. Bonds9

About 1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one

1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 152651792) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one
PubChem CID152651792
Molecular FormulaC28H27ClN6O2
Molecular Weight515.02 g/mol
Exact Mass514.19
IUPAC Name1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one
SMILESCCCCc1cccc(-c2ccccc2-n2nnn(C)c2=O)c1COc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C28H27ClN6O2/c1-3-4-8-20-9-7-11-23(24-10-5-6-12-26(24)35-28(36)33(2)31-32-35)25(20)19-37-27-17-18-34(30-27)22-15-13-21(29)14-16-22/h5-7,9-18H,3-4,8,19H2,1-2H3
InChIKeyZHRVVYXCXXGIBX-UHFFFAOYSA-N
XLogP5.39
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.02
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one (CID 152651792) is 1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one is CCCCc1cccc(-c2ccccc2-n2nnn(C)c2=O)c1COc1ccn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is ZHRVVYXCXXGIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c1-3-4-8-20-9-7-11-23(24-10-5-6-12-26(24)35-28(36)33(2)31-32-35)25(20)19-37-27-17-18-34(30-27)22-15-13-21(29)14-16-22/h5-7,9-18H,3-4,8,19H2,1-2H3.
What are the key properties of 1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one?
1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 515.02 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-butyl-2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 152651792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).