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

C22H18N6O2S — CID 24965716

IUPAC[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
SMILESCn1cc(-c2ncc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cn1
InChIInChI=1S/C22H18N6O2S/c1-27-13-15(11-25-27)21-24-12-20(31-21)22(30)28-18(16-6-2-3-7-19(16)29)9-17(26-28)14-5-4-8-23-10-14/h2-8,10-13,18,29H,9H2,1H3
InChIKeyRDMIUEALTPCMAK-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.64
Rot. Bonds4

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

[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone (PubChem CID 24965716) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
PubChem CID24965716
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
SMILESCn1cc(-c2ncc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cn1
InChIInChI=1S/C22H18N6O2S/c1-27-13-15(11-25-27)21-24-12-20(31-21)22(30)28-18(16-6-2-3-7-19(16)29)9-17(26-28)14-5-4-8-23-10-14/h2-8,10-13,18,29H,9H2,1H3
InChIKeyRDMIUEALTPCMAK-UHFFFAOYSA-N
XLogP3.64
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone (CID 24965716) is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone is Cn1cc(-c2ncc(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]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
The InChIKey is RDMIUEALTPCMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-27-13-15(11-25-27)21-24-12-20(31-21)22(30)28-18(16-6-2-3-7-19(16)29)9-17(26-28)14-5-4-8-23-10-14/h2-8,10-13,18,29H,9H2,1H3.
What are the key properties of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone has a molecular weight of 430.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 24965716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).