5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one

C16H15N5O3 — CID 135976656

IUPAC5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccncc2)cc1OC
InChIInChI=1S/C16H15N5O3/c1-23-12-4-3-10(9-13(12)24-2)14-15(16(22)21-19-14)20-18-11-5-7-17-8-6-11/h3-9H,1-2H3,(H2,19,21,22)/b20-18+
InChIKeyBCQMVAGCLCXMHX-CZIZESTLSA-N
MW325.33 g/mol
LogP3.20
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one

5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one (PubChem CID 135976656) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one
PubChem CID135976656
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccncc2)cc1OC
InChIInChI=1S/C16H15N5O3/c1-23-12-4-3-10(9-13(12)24-2)14-15(16(22)21-19-14)20-18-11-5-7-17-8-6-11/h3-9H,1-2H3,(H2,19,21,22)/b20-18+
InChIKeyBCQMVAGCLCXMHX-CZIZESTLSA-N
XLogP3.20
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

Verazide
CID 9574235
Verazidum
CID 162228
3-(3,4-dimethoxyphenyl)-N-(6-methoxy-3-pyridinyl)acrylamide
CID 1506585
(Z)-3-(4-methoxyphenyl)-4-(2-(pyridin-3-yl)hydrazono)-1H-pyrazol-5(4H)-one
CID 135685787
3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 737727
2-[N'-(3,4-Dimethoxy-benzylidene)-hydrazino]-2-oxo-N-pyridin-3-ylmethyl-acetamide
CID 9591508
(E)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide;hydrochloride
CID 45488710
(Z)-4-(2-(4-methoxyphenyl)hydrazono)-3-(pyridin-3-yl)-1H-pyrazol-5(4H)-one
CID 135976625
(Z)-4-(2-(4-methoxyphenyl)hydrazono)-3-(pyridin-4-yl)-1H-pyrazol-5(4H)-one
CID 135976626
(Z)-4-(2-(4-methoxyphenyl)hydrazono)-3-(4-methoxypyridin-3-yl)-1H-pyrazol-5(4H)-one
CID 135976631
(Z)-3-(3-methoxyphenyl)-4-(2-(pyridin-2-yl)hydrazono)-1H-pyrazol-5(4H)-one
CID 135976637
(Z)-3-(3-methoxyphenyl)-4-(2-(pyridin-3-yl)hydrazono)-1H-pyrazol-5(4H)-one
CID 135976638

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one (CID 135976656) is 5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one is COc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccncc2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is BCQMVAGCLCXMHX-CZIZESTLSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-23-12-4-3-10(9-13(12)24-2)14-15(16(22)21-19-14)20-18-11-5-7-17-8-6-11/h3-9H,1-2H3,(H2,19,21,22)/b20-18+.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one?
5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 325.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4-(pyridin-4-yldiazenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135976656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).