4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one

C33H31N3O5 — CID 11444216

IUPAC4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one
SMILESCOc1ccc(C(C/C(=N/O)c2ccc(OC)cc2OC)C2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C33H31N3O5/c1-39-25-16-14-22(15-17-25)28(21-29(35-38)27-19-18-26(40-2)20-30(27)41-3)31-32(23-10-6-4-7-11-23)34-36(33(31)37)24-12-8-5-9-13-24/h4-20,28,31,38H,21H2,1-3H3/b35-29-
InChIKeyXERGOVRCVZDYKZ-MJPNWULPSA-N
MW549.63 g/mol
LogP6.13
Rot. Bonds10

About 4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one

4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one (PubChem CID 11444216) has the molecular formula C33H31N3O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is 4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one
PubChem CID11444216
Molecular FormulaC33H31N3O5
Molecular Weight549.63 g/mol
Exact Mass549.23
IUPAC Name4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one
SMILESCOc1ccc(C(C/C(=N/O)c2ccc(OC)cc2OC)C2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C33H31N3O5/c1-39-25-16-14-22(15-17-25)28(21-29(35-38)27-19-18-26(40-2)20-30(27)41-3)31-32(23-10-6-4-7-11-23)34-36(33(31)37)24-12-8-5-9-13-24/h4-20,28,31,38H,21H2,1-3H3/b35-29-
InChIKeyXERGOVRCVZDYKZ-MJPNWULPSA-N
XLogP6.13
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one?
The IUPAC name of 4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one (CID 11444216) is 4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one is COc1ccc(C(C/C(=N/O)c2ccc(OC)cc2OC)C2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1.
What is the InChIKey of 4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one?
The InChIKey is XERGOVRCVZDYKZ-MJPNWULPSA-N. The full InChI is InChI=1S/C33H31N3O5/c1-39-25-16-14-22(15-17-25)28(21-29(35-38)27-19-18-26(40-2)20-30(27)41-3)31-32(23-10-6-4-7-11-23)34-36(33(31)37)24-12-8-5-9-13-24/h4-20,28,31,38H,21H2,1-3H3/b35-29-.
What are the key properties of 4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one?
4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one has a molecular weight of 549.63 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-(2,4-dimethoxyphenyl)-3-hydroxyimino-1-(4-methoxyphenyl)propyl]-2,5-diphenyl-4H-pyrazol-3-one is sourced from PubChem (CID 11444216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).