bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone

C36H38N8O3 — CID 160723846

IUPACbis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone
SMILESCC(=O)CC(=O)c1ccncc1.CC(=O)c1ccncc1.Cc1[nH]nc(-c2ccncc2)c1C.Cc1[nH]nc(-c2ccncc2)c1C
InChIInChI=1S/2C10H11N3.C9H9NO2.C7H7NO/c2*1-7-8(2)12-13-10(7)9-3-5-11-6-4-9;1-7(11)6-9(12)8-2-4-10-5-3-8;1-6(9)7-2-4-8-5-3-7/h2*3-6H,1-2H3,(H,12,13);2-5H,6H2,1H3;2-5H,1H3
InChIKeyRTLGWNSDWSZEML-UHFFFAOYSA-N
MW630.75 g/mol
LogP6.70
Rot. Bonds6

About bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone

bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone (PubChem CID 160723846) has the molecular formula C36H38N8O3 and a molecular weight of 630.75 g/mol. Its IUPAC name is bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone.

Molecular Properties

Compound Namebis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone
PubChem CID160723846
Molecular FormulaC36H38N8O3
Molecular Weight630.75 g/mol
Exact Mass630.31
IUPAC Namebis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone
SMILESCC(=O)CC(=O)c1ccncc1.CC(=O)c1ccncc1.Cc1[nH]nc(-c2ccncc2)c1C.Cc1[nH]nc(-c2ccncc2)c1C
InChIInChI=1S/2C10H11N3.C9H9NO2.C7H7NO/c2*1-7-8(2)12-13-10(7)9-3-5-11-6-4-9;1-7(11)6-9(12)8-2-4-10-5-3-8;1-6(9)7-2-4-8-5-3-7/h2*3-6H,1-2H3,(H,12,13);2-5H,6H2,1H3;2-5H,1H3
InChIKeyRTLGWNSDWSZEML-UHFFFAOYSA-N
XLogP6.70
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylic acid
CID 83532093
butane;1-pyridin-4-ylethanone
CID 174655632
N,5-dimethyl-3-pyridin-4-yl-1H-pyrazol-4-amine
CID 116827006
methyl 5-ethyl-3-pyridin-4-yl-1H-pyrazole-4-carboxylate
CID 121212204
5-[2-[2-(methylcarbamoyl)-4-pyridinyl]-2-oxoethyl]-3-pyridin-4-yl-1H-pyrazole-4-carboxylic acid
CID 160958722
5-methyl-3-pyridin-4-yl-1H-pyrazole-4-carbonitrile
CID 121212221
1-(4-methylphenyl)-3-(4-methyl-3-phenyl-1H-pyrazol-5-yl)propan-1-one
CID 123887684
2,4-dioxo-4-pyridin-4-ylbutanoic acid
CID 516697
molybdenum;pentane-2,4-dione;pyridine-4-carbohydrazide
CID 161308535
2-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenol
CID 135677569
erbium;1-phenylbutane-1,3-dione
CID 175058632
N-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetamide
CID 10846347

Frequently Asked Questions

What is the IUPAC name of bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone?
The IUPAC name of bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone (CID 160723846) is bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone.
What is the SMILES notation for bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone?
The canonical SMILES for bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone is CC(=O)CC(=O)c1ccncc1.CC(=O)c1ccncc1.Cc1[nH]nc(-c2ccncc2)c1C.Cc1[nH]nc(-c2ccncc2)c1C.
What is the InChIKey of bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone?
The InChIKey is RTLGWNSDWSZEML-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H11N3.C9H9NO2.C7H7NO/c2*1-7-8(2)12-13-10(7)9-3-5-11-6-4-9;1-7(11)6-9(12)8-2-4-10-5-3-8;1-6(9)7-2-4-8-5-3-7/h2*3-6H,1-2H3,(H,12,13);2-5H,6H2,1H3;2-5H,1H3.
What are the key properties of bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone?
bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone has a molecular weight of 630.75 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4,5-dimethyl-1H-pyrazol-3-yl)pyridine);1-pyridin-4-ylbutane-1,3-dione;1-pyridin-4-ylethanone is sourced from PubChem (CID 160723846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).