[5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

C27H22N2O3 — CID 4678243

IUPAC[5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCOc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H22N2O3/c1-32-21-14-11-19(12-15-21)25-17-24(28-29(25)27(31)20-8-3-2-4-9-20)23-16-13-18-7-5-6-10-22(18)26(23)30/h2-16,25,30H,17H2,1H3
InChIKeyACQVDWDZYDCAIC-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.55
Rot. Bonds4

About [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

[5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 4678243) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID4678243
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name[5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCOc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H22N2O3/c1-32-21-14-11-19(12-15-21)25-17-24(28-29(25)27(31)20-8-3-2-4-9-20)23-16-13-18-7-5-6-10-22(18)26(23)30/h2-16,25,30H,17H2,1H3
InChIKeyACQVDWDZYDCAIC-UHFFFAOYSA-N
XLogP5.55
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 4678243) is [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is COc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=O)c2ccccc2)cc1.
What is the InChIKey of [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is ACQVDWDZYDCAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-32-21-14-11-19(12-15-21)25-17-24(28-29(25)27(31)20-8-3-2-4-9-20)23-16-13-18-7-5-6-10-22(18)26(23)30/h2-16,25,30H,17H2,1H3.
What are the key properties of [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 422.48 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 4678243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).