[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C26H24N4O2S — CID 59463252

IUPAC[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1cc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)c(C)n1Cc1cccs1
InChIInChI=1S/C26H24N4O2S/c1-17-13-22(18(2)29(17)16-20-8-6-12-33-20)26(32)30-24(21-9-3-4-10-25(21)31)14-23(28-30)19-7-5-11-27-15-19/h3-13,15,24,31H,14,16H2,1-2H3
InChIKeyXOMMSNPMVMTIES-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.31
Rot. Bonds5

About [2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 59463252) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is [2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID59463252
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1cc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)c(C)n1Cc1cccs1
InChIInChI=1S/C26H24N4O2S/c1-17-13-22(18(2)29(17)16-20-8-6-12-33-20)26(32)30-24(21-9-3-4-10-25(21)31)14-23(28-30)19-7-5-11-27-15-19/h3-13,15,24,31H,14,16H2,1-2H3
InChIKeyXOMMSNPMVMTIES-UHFFFAOYSA-N
XLogP5.31
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 59463252) is [2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is Cc1cc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)c(C)n1Cc1cccs1.
What is the InChIKey of [2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is XOMMSNPMVMTIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-17-13-22(18(2)29(17)16-20-8-6-12-33-20)26(32)30-24(21-9-3-4-10-25(21)31)14-23(28-30)19-7-5-11-27-15-19/h3-13,15,24,31H,14,16H2,1-2H3.
What are the key properties of [2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 456.57 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 59463252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).