3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

C28H24N4O3 — CID 68706313

IUPAC3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(-c2ccccc2NC(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)cc1
InChIInChI=1S/C28H24N4O3/c1-35-21-14-12-19(13-15-21)22-8-2-4-10-24(22)30-28(34)32-26(23-9-3-5-11-27(23)33)17-25(31-32)20-7-6-16-29-18-20/h2-16,18,26,33H,17H2,1H3,(H,30,34)
InChIKeyMBBTUGZAZNHZBA-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.85
Rot. Bonds5

About 3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 68706313) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID68706313
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(-c2ccccc2NC(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)cc1
InChIInChI=1S/C28H24N4O3/c1-35-21-14-12-19(13-15-21)22-8-2-4-10-24(22)30-28(34)32-26(23-9-3-5-11-27(23)33)17-25(31-32)20-7-6-16-29-18-20/h2-16,18,26,33H,17H2,1H3,(H,30,34)
InChIKeyMBBTUGZAZNHZBA-UHFFFAOYSA-N
XLogP5.85
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.85
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-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 68706313) is 3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is COc1ccc(-c2ccccc2NC(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is MBBTUGZAZNHZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-35-21-14-12-19(13-15-21)22-8-2-4-10-24(22)30-28(34)32-26(23-9-3-5-11-27(23)33)17-25(31-32)20-7-6-16-29-18-20/h2-16,18,26,33H,17H2,1H3,(H,30,34).
What are the key properties of 3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
3-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 5.85, 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-[2-(4-methoxyphenyl)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 68706313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).