1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane

C26H47ClN2O3Sn — CID 174049183

IUPAC1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cn(C2CCCCO2)nc1Cl
InChIInChI=1S/C10H13ClN2O2.C4H7O.3C4H9.Sn/c1-7(14)8-6-13(12-10(8)11)9-4-2-3-5-15-9;1-3-5-4-2;3*1-3-4-2;/h6,9H,2-5H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyBSAHHVZEFPWCFE-UHFFFAOYSA-N
MW589.84 g/mol
LogP8.36
Rot. Bonds14

About 1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane

1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane (PubChem CID 174049183) has the molecular formula C26H47ClN2O3Sn and a molecular weight of 589.84 g/mol. Its IUPAC name is 1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Name1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane
PubChem CID174049183
Molecular FormulaC26H47ClN2O3Sn
Molecular Weight589.84 g/mol
Exact Mass590.23
IUPAC Name1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cn(C2CCCCO2)nc1Cl
InChIInChI=1S/C10H13ClN2O2.C4H7O.3C4H9.Sn/c1-7(14)8-6-13(12-10(8)11)9-4-2-3-5-15-9;1-3-5-4-2;3*1-3-4-2;/h6,9H,2-5H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyBSAHHVZEFPWCFE-UHFFFAOYSA-N
XLogP8.36
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.84
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane 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

1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone
CID 178106750
3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
CID 129390500
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509
ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate
CID 169480906
4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate
CID 158460198
ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate
CID 59218548
tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane
CID 67467374
ethyl 2-[[1-(oxan-2-yl)pyrazol-4-yl]amino]-1,3-thiazole-4-carboxylate
CID 171636974
methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 167451213
ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 86678158
3-(dimethylaminodiazenyl)-1-[(2R)-oxolan-2-yl]pyrazole-4-carboxamide
CID 92526526
5-acetyl-6-ethyl-1-(oxan-2-yl)pyridin-2-one
CID 123748830

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of 1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane (CID 174049183) is 1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for 1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for 1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cn(C2CCCCO2)nc1Cl.
What is the InChIKey of 1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is BSAHHVZEFPWCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2.C4H7O.3C4H9.Sn/c1-7(14)8-6-13(12-10(8)11)9-4-2-3-5-15-9;1-3-5-4-2;3*1-3-4-2;/h6,9H,2-5H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of 1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane?
1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 589.84 g/mol, XLogP of 8.36, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-1-(oxan-2-yl)pyrazol-4-yl]ethanone;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 174049183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).