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

C26H21N3O2S — CID 24968217

IUPAC[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1
InChIInChI=1S/C26H21N3O2S/c1-17-7-2-3-9-19(17)24-12-13-25(32-24)26(31)29-22(20-10-4-5-11-23(20)30)15-21(28-29)18-8-6-14-27-16-18/h2-14,16,22,30H,15H2,1H3
InChIKeyYVQIENVMTFVCQN-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.82
Rot. Bonds4

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

[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone (PubChem CID 24968217) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone
PubChem CID24968217
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1
InChIInChI=1S/C26H21N3O2S/c1-17-7-2-3-9-19(17)24-12-13-25(32-24)26(31)29-22(20-10-4-5-11-23(20)30)15-21(28-29)18-8-6-14-27-16-18/h2-14,16,22,30H,15H2,1H3
InChIKeyYVQIENVMTFVCQN-UHFFFAOYSA-N
XLogP5.82
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone?
The IUPAC name of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone (CID 24968217) is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone.
What is the SMILES notation for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone is Cc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1.
What is the InChIKey of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone?
The InChIKey is YVQIENVMTFVCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-17-7-2-3-9-19(17)24-12-13-25(32-24)26(31)29-22(20-10-4-5-11-23(20)30)15-21(28-29)18-8-6-14-27-16-18/h2-14,16,22,30H,15H2,1H3.
What are the key properties of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone?
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone has a molecular weight of 439.54 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 24968217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).