4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one

C27H29N3O2 — CID 117069030

IUPAC4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one
SMILESCC(C)NCC(O)CC1(c2ccccc2)C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C27H29N3O2/c1-20(2)28-19-24(31)18-27(22-14-8-4-9-15-22)25(21-12-6-3-7-13-21)29-30(26(27)32)23-16-10-5-11-17-23/h3-17,20,24,28,31H,18-19H2,1-2H3
InChIKeyIIVNNPIJYWKFSK-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.12
Rot. Bonds8

About 4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one

4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one (PubChem CID 117069030) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one
PubChem CID117069030
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one
SMILESCC(C)NCC(O)CC1(c2ccccc2)C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C27H29N3O2/c1-20(2)28-19-24(31)18-27(22-14-8-4-9-15-22)25(21-12-6-3-7-13-21)29-30(26(27)32)23-16-10-5-11-17-23/h3-17,20,24,28,31H,18-19H2,1-2H3
InChIKeyIIVNNPIJYWKFSK-UHFFFAOYSA-N
XLogP4.12
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one?
The IUPAC name of 4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one (CID 117069030) is 4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one.
What is the SMILES notation for 4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one?
The canonical SMILES for 4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one is CC(C)NCC(O)CC1(c2ccccc2)C(=O)N(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of 4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one?
The InChIKey is IIVNNPIJYWKFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20(2)28-19-24(31)18-27(22-14-8-4-9-15-22)25(21-12-6-3-7-13-21)29-30(26(27)32)23-16-10-5-11-17-23/h3-17,20,24,28,31H,18-19H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one?
4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one has a molecular weight of 427.55 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(propan-2-ylamino)propyl]-2,4,5-triphenylpyrazol-3-one is sourced from PubChem (CID 117069030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).