4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide

C21H27N5OS — CID 143113968

IUPAC4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide
SMILESC1CN2CCC23CCC13.C=C/C(=C\c1c(C(N)=O)n[nH]c1C)c1ncc(C)s1
InChIInChI=1S/C13H14N4OS.C8H13N/c1-4-9(13-15-6-7(2)19-13)5-10-8(3)16-17-11(10)12(14)18;1-3-8-4-6-9(8)5-2-7(1)8/h4-6H,1H2,2-3H3,(H2,14,18)(H,16,17);7H,1-6H2/b9-5+;
InChIKeyWPXYRUAVGQXANR-SZKNIZGXSA-N
MW397.55 g/mol
LogP3.55
Rot. Bonds4

About 4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide

4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide (PubChem CID 143113968) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide
PubChem CID143113968
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide
SMILESC1CN2CCC23CCC13.C=C/C(=C\c1c(C(N)=O)n[nH]c1C)c1ncc(C)s1
InChIInChI=1S/C13H14N4OS.C8H13N/c1-4-9(13-15-6-7(2)19-13)5-10-8(3)16-17-11(10)12(14)18;1-3-8-4-6-9(8)5-2-7(1)8/h4-6H,1H2,2-3H3,(H2,14,18)(H,16,17);7H,1-6H2/b9-5+;
InChIKeyWPXYRUAVGQXANR-SZKNIZGXSA-N
XLogP3.55
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide with MolForge

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Related Compounds

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(4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
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2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid
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4-amino-5-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1H-pyrazole-3-carboxamide
CID 62080859
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(1Z,3Z)-1-(5-methyl-1,3-thiazol-2-yl)hexa-1,3,5-triene-1,5-diamine
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3-(5-methyl-1,3-thiazol-2-yl)propanamide
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(4-amino-5-methyl-1H-pyrazol-3-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 62081954
(5-tert-butyl-1H-pyrazol-3-yl)-[(3R)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
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N-(5-methyl-1,3-thiazol-2-yl)-1-sulfamoylpiperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide (CID 143113968) is 4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide is C1CN2CCC23CCC13.C=C/C(=C\c1c(C(N)=O)n[nH]c1C)c1ncc(C)s1.
What is the InChIKey of 4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide?
The InChIKey is WPXYRUAVGQXANR-SZKNIZGXSA-N. The full InChI is InChI=1S/C13H14N4OS.C8H13N/c1-4-9(13-15-6-7(2)19-13)5-10-8(3)16-17-11(10)12(14)18;1-3-8-4-6-9(8)5-2-7(1)8/h4-6H,1H2,2-3H3,(H2,14,18)(H,16,17);7H,1-6H2/b9-5+;.
What are the key properties of 4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide?
4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide has a molecular weight of 397.55 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatricyclo[5.2.0.01,4]nonane;5-methyl-4-[(1E)-2-(5-methyl-1,3-thiazol-2-yl)buta-1,3-dienyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 143113968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).