N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide

C24H23N5O2 — CID 166843398

IUPACN-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
SMILESC=C/C=C\C=C(/C=C)Oc1ccccc1-c1cc(C(=O)NC23CC2CN(C#N)C3)[nH]n1
InChIInChI=1S/C24H23N5O2/c1-3-5-6-9-18(4-2)31-22-11-8-7-10-19(22)20-12-21(28-27-20)23(30)26-24-13-17(24)14-29(15-24)16-25/h3-12,17H,1-2,13-15H2,(H,26,30)(H,27,28)/b6-5-,18-9+
InChIKeyTXWDSQWZAUWEPY-LQMIUDCDSA-N
MW413.48 g/mol
LogP3.55
Rot. Bonds8

About N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide

N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide (PubChem CID 166843398) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
PubChem CID166843398
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC NameN-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
SMILESC=C/C=C\C=C(/C=C)Oc1ccccc1-c1cc(C(=O)NC23CC2CN(C#N)C3)[nH]n1
InChIInChI=1S/C24H23N5O2/c1-3-5-6-9-18(4-2)31-22-11-8-7-10-19(22)20-12-21(28-27-20)23(30)26-24-13-17(24)14-29(15-24)16-25/h3-12,17H,1-2,13-15H2,(H,26,30)(H,27,28)/b6-5-,18-9+
InChIKeyTXWDSQWZAUWEPY-LQMIUDCDSA-N
XLogP3.55
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
CID 166843473
N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 162481923
3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
CID 166843472
(1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 163621658
N-[(4S)-2-cyano-2-azatricyclo[3.1.1.01,5]heptan-4-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 163744423
N-(2-cyano-2-azabicyclo[3.1.0]hexan-4-yl)-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 162481904
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 162481849
N-(1-cyanopyrrolidin-3-yl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 122590667
N-hydroxy-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71601258
N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide
CID 162481794
(1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile
CID 146463140

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide (CID 166843398) is N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide is C=C/C=C\C=C(/C=C)Oc1ccccc1-c1cc(C(=O)NC23CC2CN(C#N)C3)[nH]n1.
What is the InChIKey of N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is TXWDSQWZAUWEPY-LQMIUDCDSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-3-5-6-9-18(4-2)31-22-11-8-7-10-19(22)20-12-21(28-27-20)23(30)26-24-13-17(24)14-29(15-24)16-25/h3-12,17H,1-2,13-15H2,(H,26,30)(H,27,28)/b6-5-,18-9+.
What are the key properties of N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide?
N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166843398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).