3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

C23H18N6O2S — CID 59463371

IUPAC3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C23H18N6O2S/c30-20-11-5-4-10-17(20)19-13-18(16-9-6-12-24-14-16)28-29(19)23(31)25-22-27-26-21(32-22)15-7-2-1-3-8-15/h1-12,14,19,30H,13H2,(H,25,27,31)
InChIKeyPURBAQOPEGQHRQ-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.69
Rot. Bonds4

About 3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463371) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID59463371
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C23H18N6O2S/c30-20-11-5-4-10-17(20)19-13-18(16-9-6-12-24-14-16)28-29(19)23(31)25-22-27-26-21(32-22)15-7-2-1-3-8-15/h1-12,14,19,30H,13H2,(H,25,27,31)
InChIKeyPURBAQOPEGQHRQ-UHFFFAOYSA-N
XLogP4.69
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.69
H-Bond Donors ≤ 52
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)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463371) is 3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1nnc(-c2ccccc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is PURBAQOPEGQHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S/c30-20-11-5-4-10-17(20)19-13-18(16-9-6-12-24-14-16)28-29(19)23(31)25-22-27-26-21(32-22)15-7-2-1-3-8-15/h1-12,14,19,30H,13H2,(H,25,27,31).
What are the key properties of 3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).