3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide

C30H27N5O3 — CID 155810271

IUPAC3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
SMILESO=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1cccc(O)c1
InChIInChI=1S/C30H27N5O3/c36-25-11-4-7-22(17-25)29-27(20-35(34-29)24-9-2-1-3-10-24)21-13-16-32-28(19-21)31-14-6-15-33-30(38)23-8-5-12-26(37)18-23/h1-5,7-13,16-20,36-37H,6,14-15H2,(H,31,32)(H,33,38)
InChIKeyDDHBOZGLWHONGH-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.24
Rot. Bonds9

About 3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide

3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide (PubChem CID 155810271) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
PubChem CID155810271
Molecular FormulaC30H27N5O3
Molecular Weight505.58 g/mol
Exact Mass505.21
IUPAC Name3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
SMILESO=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1cccc(O)c1
InChIInChI=1S/C30H27N5O3/c36-25-11-4-7-22(17-25)29-27(20-35(34-29)24-9-2-1-3-10-24)21-13-16-32-28(19-21)31-14-6-15-33-30(38)23-8-5-12-26(37)18-23/h1-5,7-13,16-20,36-37H,6,14-15H2,(H,31,32)(H,33,38)
InChIKeyDDHBOZGLWHONGH-UHFFFAOYSA-N
XLogP5.24
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide?
The IUPAC name of 3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide (CID 155810271) is 3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide.
What is the SMILES notation for 3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide?
The canonical SMILES for 3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide is O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1cccc(O)c1.
What is the InChIKey of 3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide?
The InChIKey is DDHBOZGLWHONGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c36-25-11-4-7-22(17-25)29-27(20-35(34-29)24-9-2-1-3-10-24)21-13-16-32-28(19-21)31-14-6-15-33-30(38)23-8-5-12-26(37)18-23/h1-5,7-13,16-20,36-37H,6,14-15H2,(H,31,32)(H,33,38).
What are the key properties of 3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide?
3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide has a molecular weight of 505.58 g/mol, XLogP of 5.24, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide is sourced from PubChem (CID 155810271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).