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

C22H17N5O2S — CID 54581121

IUPAC[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C22H17N5O2S/c28-20-7-2-1-6-15(20)19-12-16(14-5-3-9-23-13-14)26-27(19)22(29)18-11-17(24-25-18)21-8-4-10-30-21/h1-11,13,19,28H,12H2,(H,24,25)
InChIKeyILDHGPXJMRGGTC-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.23
Rot. Bonds4

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

[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 54581121) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID54581121
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C22H17N5O2S/c28-20-7-2-1-6-15(20)19-12-16(14-5-3-9-23-13-14)26-27(19)22(29)18-11-17(24-25-18)21-8-4-10-30-21/h1-11,13,19,28H,12H2,(H,24,25)
InChIKeyILDHGPXJMRGGTC-UHFFFAOYSA-N
XLogP4.23
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 54581121) is [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is O=C(c1cc(-c2cccs2)[nH]n1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is ILDHGPXJMRGGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c28-20-7-2-1-6-15(20)19-12-16(14-5-3-9-23-13-14)26-27(19)22(29)18-11-17(24-25-18)21-8-4-10-30-21/h1-11,13,19,28H,12H2,(H,24,25).
What are the key properties of [3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 415.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 54581121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).