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

C30H27N5O2 — CID 155809239

IUPACN-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
SMILESO=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccccc1
InChIInChI=1S/C30H27N5O2/c36-26-14-7-11-24(19-26)29-27(21-35(34-29)25-12-5-2-6-13-25)23-15-18-32-28(20-23)31-16-8-17-33-30(37)22-9-3-1-4-10-22/h1-7,9-15,18-21,36H,8,16-17H2,(H,31,32)(H,33,37)
InChIKeyUIEKTDJXYGAMEM-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.54
Rot. Bonds9

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

N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide (PubChem CID 155809239) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
PubChem CID155809239
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC NameN-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
SMILESO=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccccc1
InChIInChI=1S/C30H27N5O2/c36-26-14-7-11-24(19-26)29-27(21-35(34-29)25-12-5-2-6-13-25)23-15-18-32-28(20-23)31-16-8-17-33-30(37)22-9-3-1-4-10-22/h1-7,9-15,18-21,36H,8,16-17H2,(H,31,32)(H,33,37)
InChIKeyUIEKTDJXYGAMEM-UHFFFAOYSA-N
XLogP5.54
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide?
The IUPAC name of N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide (CID 155809239) is N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide?
The canonical SMILES for 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)c1ccccc1.
What is the InChIKey of N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide?
The InChIKey is UIEKTDJXYGAMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2/c36-26-14-7-11-24(19-26)29-27(21-35(34-29)25-12-5-2-6-13-25)23-15-18-32-28(20-23)31-16-8-17-33-30(37)22-9-3-1-4-10-22/h1-7,9-15,18-21,36H,8,16-17H2,(H,31,32)(H,33,37).
What are the key properties of N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide?
N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide has a molecular weight of 489.58 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide is sourced from PubChem (CID 155809239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).