[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C26H22N4O2S — CID 54584831

IUPAC[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESNCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1
InChIInChI=1S/C26H22N4O2S/c27-15-17-6-1-2-8-19(17)24-11-12-25(33-24)26(32)30-22(20-9-3-4-10-23(20)31)14-21(29-30)18-7-5-13-28-16-18/h1-13,16,22,31H,14-15,27H2
InChIKeyZHTGLEKJMOFFQV-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.97
Rot. Bonds5

About [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 54584831) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID54584831
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESNCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1
InChIInChI=1S/C26H22N4O2S/c27-15-17-6-1-2-8-19(17)24-11-12-25(33-24)26(32)30-22(20-9-3-4-10-23(20)31)14-21(29-30)18-7-5-13-28-16-18/h1-13,16,22,31H,14-15,27H2
InChIKeyZHTGLEKJMOFFQV-UHFFFAOYSA-N
XLogP4.97
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 54584831) is [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1.
What is the InChIKey of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is ZHTGLEKJMOFFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c27-15-17-6-1-2-8-19(17)24-11-12-25(33-24)26(32)30-22(20-9-3-4-10-23(20)31)14-21(29-30)18-7-5-13-28-16-18/h1-13,16,22,31H,14-15,27H2.
What are the key properties of [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 454.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 54584831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).