1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide

C22H25N9O2 — CID 155480480

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncn(CC3=CCCC=C3)n2)CCn2nc(-c3ccn(C)n3)cc21
InChIInChI=1S/C22H25N9O2/c1-28-10-8-16(25-28)18-12-19-29(2)22(33)17(9-11-31(19)26-18)24-21(32)20-23-14-30(27-20)13-15-6-4-3-5-7-15/h4,6-8,10,12,14,17H,3,5,9,11,13H2,1-2H3,(H,24,32)
InChIKeySWQWAKWFIOZYTC-UHFFFAOYSA-N
MW447.50 g/mol
LogP1.32
Rot. Bonds5

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide

1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 155480480) has the molecular formula C22H25N9O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
PubChem CID155480480
Molecular FormulaC22H25N9O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncn(CC3=CCCC=C3)n2)CCn2nc(-c3ccn(C)n3)cc21
InChIInChI=1S/C22H25N9O2/c1-28-10-8-16(25-28)18-12-19-29(2)22(33)17(9-11-31(19)26-18)24-21(32)20-23-14-30(27-20)13-15-6-4-3-5-7-15/h4,6-8,10,12,14,17H,3,5,9,11,13H2,1-2H3,(H,24,32)
InChIKeySWQWAKWFIOZYTC-UHFFFAOYSA-N
XLogP1.32
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide (CID 155480480) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2ncn(CC3=CCCC=C3)n2)CCn2nc(-c3ccn(C)n3)cc21.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is SWQWAKWFIOZYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O2/c1-28-10-8-16(25-28)18-12-19-29(2)22(33)17(9-11-31(19)26-18)24-21(32)20-23-14-30(27-20)13-15-6-4-3-5-7-15/h4,6-8,10,12,14,17H,3,5,9,11,13H2,1-2H3,(H,24,32).
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155480480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).