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

C23H19N5O2S — CID 24965362

IUPAC[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone
SMILESCn1cc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cn1
InChIInChI=1S/C23H19N5O2S/c1-27-14-16(13-25-27)21-8-9-22(31-21)23(30)28-19(17-6-2-3-7-20(17)29)11-18(26-28)15-5-4-10-24-12-15/h2-10,12-14,19,29H,11H2,1H3
InChIKeyIUFHFMCUUCDKCE-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.24
Rot. Bonds4

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

[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone (PubChem CID 24965362) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone
PubChem CID24965362
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone
SMILESCn1cc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cn1
InChIInChI=1S/C23H19N5O2S/c1-27-14-16(13-25-27)21-8-9-22(31-21)23(30)28-19(17-6-2-3-7-20(17)29)11-18(26-28)15-5-4-10-24-12-15/h2-10,12-14,19,29H,11H2,1H3
InChIKeyIUFHFMCUUCDKCE-UHFFFAOYSA-N
XLogP4.24
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone?
The IUPAC name of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone (CID 24965362) is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone.
What is the SMILES notation for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone is Cn1cc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cn1.
What is the InChIKey of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone?
The InChIKey is IUFHFMCUUCDKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c1-27-14-16(13-25-27)21-8-9-22(31-21)23(30)28-19(17-6-2-3-7-20(17)29)11-18(26-28)15-5-4-10-24-12-15/h2-10,12-14,19,29H,11H2,1H3.
What are the key properties of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone?
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone has a molecular weight of 429.51 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1-methylpyrazol-4-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 24965362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).