[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone

C22H30N4O3 — CID 99818284

IUPAC[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone
SMILESCC(C)c1cccc(-n2cc(O)c(C(=O)N3CCN(C[C@H]4CCOC4)CC3)n2)c1
InChIInChI=1S/C22H30N4O3/c1-16(2)18-4-3-5-19(12-18)26-14-20(27)21(23-26)22(28)25-9-7-24(8-10-25)13-17-6-11-29-15-17/h3-5,12,14,16-17,27H,6-11,13,15H2,1-2H3/t17-/m1/s1
InChIKeyMHQIETKOURGPGX-QGZVFWFLSA-N
MW398.51 g/mol
LogP2.50
Rot. Bonds5

About [4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone

[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 99818284) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is [4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone
PubChem CID99818284
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone
SMILESCC(C)c1cccc(-n2cc(O)c(C(=O)N3CCN(C[C@H]4CCOC4)CC3)n2)c1
InChIInChI=1S/C22H30N4O3/c1-16(2)18-4-3-5-19(12-18)26-14-20(27)21(23-26)22(28)25-9-7-24(8-10-25)13-17-6-11-29-15-17/h3-5,12,14,16-17,27H,6-11,13,15H2,1-2H3/t17-/m1/s1
InChIKeyMHQIETKOURGPGX-QGZVFWFLSA-N
XLogP2.50
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone (CID 99818284) is [4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone is CC(C)c1cccc(-n2cc(O)c(C(=O)N3CCN(C[C@H]4CCOC4)CC3)n2)c1.
What is the InChIKey of [4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is MHQIETKOURGPGX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-16(2)18-4-3-5-19(12-18)26-14-20(27)21(23-26)22(28)25-9-7-24(8-10-25)13-17-6-11-29-15-17/h3-5,12,14,16-17,27H,6-11,13,15H2,1-2H3/t17-/m1/s1.
What are the key properties of [4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone?
[4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 398.51 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-1-(3-propan-2-ylphenyl)pyrazol-3-yl]-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 99818284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).