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

C28H24N4O3 — CID 59463412

IUPAC3-(2-hydroxyphenyl)-N-[2-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESCc1ccccc1Oc1ccccc1NC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C28H24N4O3/c1-19-9-2-6-14-26(19)35-27-15-7-4-12-22(27)30-28(34)32-24(21-11-3-5-13-25(21)33)17-23(31-32)20-10-8-16-29-18-20/h2-16,18,24,33H,17H2,1H3,(H,30,34)
InChIKeyKMUUAIDKQVCUTO-UHFFFAOYSA-N
MW464.53 g/mol
LogP6.27
Rot. Bonds5

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

3-(2-hydroxyphenyl)-N-[2-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463412) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-[2-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-[2-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID59463412
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name3-(2-hydroxyphenyl)-N-[2-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESCc1ccccc1Oc1ccccc1NC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C28H24N4O3/c1-19-9-2-6-14-26(19)35-27-15-7-4-12-22(27)30-28(34)32-24(21-11-3-5-13-25(21)33)17-23(31-32)20-10-8-16-29-18-20/h2-16,18,24,33H,17H2,1H3,(H,30,34)
InChIKeyKMUUAIDKQVCUTO-UHFFFAOYSA-N
XLogP6.27
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 ≤ 56.27
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-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 3-(2-hydroxyphenyl)-N-[2-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463412) is 3-(2-hydroxyphenyl)-N-[2-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-[2-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-[2-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is Cc1ccccc1Oc1ccccc1NC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-[2-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is KMUUAIDKQVCUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-19-9-2-6-14-26(19)35-27-15-7-4-12-22(27)30-28(34)32-24(21-11-3-5-13-25(21)33)17-23(31-32)20-10-8-16-29-18-20/h2-16,18,24,33H,17H2,1H3,(H,30,34).
What are the key properties of 3-(2-hydroxyphenyl)-N-[2-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
3-(2-hydroxyphenyl)-N-[2-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 6.27, 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-(2-methylphenoxy)phenyl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).