[1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone

C27H23BrClN3O2 — CID 137182581

IUPAC[1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1c(-c2ccccc2O)nn(-c2ccc(Br)cc2)c1-c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C27H23BrClN3O2/c28-19-10-14-21(15-11-19)32-26(18-8-12-20(29)13-9-18)24(27(34)31-16-4-1-5-17-31)25(30-32)22-6-2-3-7-23(22)33/h2-3,6-15,33H,1,4-5,16-17H2
InChIKeyIJIPUAYSMIMQFC-UHFFFAOYSA-N
MW536.86 g/mol
LogP6.95
Rot. Bonds4

About [1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone

[1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 137182581) has the molecular formula C27H23BrClN3O2 and a molecular weight of 536.86 g/mol. Its IUPAC name is [1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone
PubChem CID137182581
Molecular FormulaC27H23BrClN3O2
Molecular Weight536.86 g/mol
Exact Mass535.07
IUPAC Name[1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1c(-c2ccccc2O)nn(-c2ccc(Br)cc2)c1-c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C27H23BrClN3O2/c28-19-10-14-21(15-11-19)32-26(18-8-12-20(29)13-9-18)24(27(34)31-16-4-1-5-17-31)25(30-32)22-6-2-3-7-23(22)33/h2-3,6-15,33H,1,4-5,16-17H2
InChIKeyIJIPUAYSMIMQFC-UHFFFAOYSA-N
XLogP6.95
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.86
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone (CID 137182581) is [1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone is O=C(c1c(-c2ccccc2O)nn(-c2ccc(Br)cc2)c1-c1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of [1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is IJIPUAYSMIMQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClN3O2/c28-19-10-14-21(15-11-19)32-26(18-8-12-20(29)13-9-18)24(27(34)31-16-4-1-5-17-31)25(30-32)22-6-2-3-7-23(22)33/h2-3,6-15,33H,1,4-5,16-17H2.
What are the key properties of [1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone?
[1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 536.86 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 137182581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).