3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

C27H22N4O3 — CID 59463092

IUPAC3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C27H22N4O3/c32-26-11-5-4-10-23(26)25-17-24(19-7-6-16-28-18-19)30-31(25)27(33)29-20-12-14-22(15-13-20)34-21-8-2-1-3-9-21/h1-16,18,25,32H,17H2,(H,29,33)
InChIKeyCRWKNIZHMGZSOC-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.96
Rot. Bonds5

About 3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463092) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID59463092
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C27H22N4O3/c32-26-11-5-4-10-23(26)25-17-24(19-7-6-16-28-18-19)30-31(25)27(33)29-20-12-14-22(15-13-20)34-21-8-2-1-3-9-21/h1-16,18,25,32H,17H2,(H,29,33)
InChIKeyCRWKNIZHMGZSOC-UHFFFAOYSA-N
XLogP5.96
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463092) is 3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is CRWKNIZHMGZSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c32-26-11-5-4-10-23(26)25-17-24(19-7-6-16-28-18-19)30-31(25)27(33)29-20-12-14-22(15-13-20)34-21-8-2-1-3-9-21/h1-16,18,25,32H,17H2,(H,29,33).
What are the key properties of 3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).