N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide

C19H23N7O2 — CID 155480229

IUPACN-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide
SMILESC=C/C=C\C=C/CCc1nc(C(=O)N[C@@H]2CCn3nccc3N(C)C2=O)n[nH]1
InChIInChI=1S/C19H23N7O2/c1-3-4-5-6-7-8-9-15-22-17(24-23-15)18(27)21-14-11-13-26-16(10-12-20-26)25(2)19(14)28/h3-7,10,12,14H,1,8-9,11,13H2,2H3,(H,21,27)(H,22,23,24)/b5-4-,7-6-/t14-/m1/s1
InChIKeyUXVTUCANJHTLCR-YOUBIVCXSA-N
MW381.44 g/mol
LogP1.40
Rot. Bonds7

About N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide

N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 155480229) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID155480229
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC NameN-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide
SMILESC=C/C=C\C=C/CCc1nc(C(=O)N[C@@H]2CCn3nccc3N(C)C2=O)n[nH]1
InChIInChI=1S/C19H23N7O2/c1-3-4-5-6-7-8-9-15-22-17(24-23-15)18(27)21-14-11-13-26-16(10-12-20-26)25(2)19(14)28/h3-7,10,12,14H,1,8-9,11,13H2,2H3,(H,21,27)(H,22,23,24)/b5-4-,7-6-/t14-/m1/s1
InChIKeyUXVTUCANJHTLCR-YOUBIVCXSA-N
XLogP1.40
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide (CID 155480229) is N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide is C=C/C=C\C=C/CCc1nc(C(=O)N[C@@H]2CCn3nccc3N(C)C2=O)n[nH]1.
What is the InChIKey of N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is UXVTUCANJHTLCR-YOUBIVCXSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-3-4-5-6-7-8-9-15-22-17(24-23-15)18(27)21-14-11-13-26-16(10-12-20-26)25(2)19(14)28/h3-7,10,12,14H,1,8-9,11,13H2,2H3,(H,21,27)(H,22,23,24)/b5-4-,7-6-/t14-/m1/s1.
What are the key properties of N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide?
N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(3Z,5Z)-octa-3,5,7-trienyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155480229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).