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

C23H18N4O2S2 — CID 54584830

IUPAC[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone
SMILESCc1nc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cs1
InChIInChI=1S/C23H18N4O2S2/c1-14-25-18(13-30-14)21-8-9-22(31-21)23(29)27-19(16-6-2-3-7-20(16)28)11-17(26-27)15-5-4-10-24-12-15/h2-10,12-13,19,28H,11H2,1H3
InChIKeyULBISZSIVFWUTD-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.27
Rot. Bonds4

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

[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone (PubChem CID 54584830) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone
PubChem CID54584830
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone
SMILESCc1nc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cs1
InChIInChI=1S/C23H18N4O2S2/c1-14-25-18(13-30-14)21-8-9-22(31-21)23(29)27-19(16-6-2-3-7-20(16)28)11-17(26-27)15-5-4-10-24-12-15/h2-10,12-13,19,28H,11H2,1H3
InChIKeyULBISZSIVFWUTD-UHFFFAOYSA-N
XLogP5.27
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.27
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-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone?
The IUPAC name of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone (CID 54584830) is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-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-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone is Cc1nc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cs1.
What is the InChIKey of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone?
The InChIKey is ULBISZSIVFWUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-14-25-18(13-30-14)21-8-9-22(31-21)23(29)27-19(16-6-2-3-7-20(16)28)11-17(26-27)15-5-4-10-24-12-15/h2-10,12-13,19,28H,11H2,1H3.
What are the key properties of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone?
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone has a molecular weight of 446.56 g/mol, XLogP of 5.27, 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-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 54584830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).