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

C24H25N5O2 — CID 166843473

IUPACN-(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
SMILESC=C/C(=C\C=C/C)Oc1ccccc1-c1cc(C(=O)NC23CCC2CN(C#N)C3)[nH]n1
InChIInChI=1S/C24H25N5O2/c1-3-5-8-18(4-2)31-22-10-7-6-9-19(22)20-13-21(28-27-20)23(30)26-24-12-11-17(24)14-29(15-24)16-25/h3-10,13,17H,2,11-12,14-15H2,1H3,(H,26,30)(H,27,28)/b5-3-,18-8+
InChIKeyFSRUXJNSJSXGJY-GGEFMTJLSA-N
MW415.50 g/mol
LogP3.78
Rot. Bonds7

About 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

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 (PubChem CID 166843473) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID166843473
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC NameN-(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
SMILESC=C/C(=C\C=C/C)Oc1ccccc1-c1cc(C(=O)NC23CCC2CN(C#N)C3)[nH]n1
InChIInChI=1S/C24H25N5O2/c1-3-5-8-18(4-2)31-22-10-7-6-9-19(22)20-13-21(28-27-20)23(30)26-24-12-11-17(24)14-29(15-24)16-25/h3-10,13,17H,2,11-12,14-15H2,1H3,(H,26,30)(H,27,28)/b5-3-,18-8+
InChIKeyFSRUXJNSJSXGJY-GGEFMTJLSA-N
XLogP3.78
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(=C\C=C/C)Oc1ccccc1-c1cc(C(=O)NC23CCC2CN(C#N)C3)[nH]n1.
What is the InChIKey of 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?
The InChIKey is FSRUXJNSJSXGJY-GGEFMTJLSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-3-5-8-18(4-2)31-22-10-7-6-9-19(22)20-13-21(28-27-20)23(30)26-24-12-11-17(24)14-29(15-24)16-25/h3-10,13,17H,2,11-12,14-15H2,1H3,(H,26,30)(H,27,28)/b5-3-,18-8+.
What are the key properties of 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?
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 has a molecular weight of 415.50 g/mol, XLogP of 3.78, 7 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[3.2.0]heptan-1-yl)-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166843473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).