[5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

C23H23N5O6 — CID 4687711

IUPAC[5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(OC)cc3OC)CC2c2ccccc2O)n1
InChIInChI=1S/C23H23N5O6/c1-4-26-13-19(28(31)32)22(25-26)23(30)27-18(16-7-5-6-8-20(16)29)12-17(24-27)15-10-9-14(33-2)11-21(15)34-3/h5-11,13,18,29H,4,12H2,1-3H3
InChIKeyMATQYOWSMMPEIR-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.53
Rot. Bonds7

About [5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

[5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (PubChem CID 4687711) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is [5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name[5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
PubChem CID4687711
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name[5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(OC)cc3OC)CC2c2ccccc2O)n1
InChIInChI=1S/C23H23N5O6/c1-4-26-13-19(28(31)32)22(25-26)23(30)27-18(16-7-5-6-8-20(16)29)12-17(24-27)15-10-9-14(33-2)11-21(15)34-3/h5-11,13,18,29H,4,12H2,1-3H3
InChIKeyMATQYOWSMMPEIR-UHFFFAOYSA-N
XLogP3.53
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of [5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (CID 4687711) is [5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for [5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for [5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(OC)cc3OC)CC2c2ccccc2O)n1.
What is the InChIKey of [5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is MATQYOWSMMPEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6/c1-4-26-13-19(28(31)32)22(25-26)23(30)27-18(16-7-5-6-8-20(16)29)12-17(24-27)15-10-9-14(33-2)11-21(15)34-3/h5-11,13,18,29H,4,12H2,1-3H3.
What are the key properties of [5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
[5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 465.47 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 4687711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).