5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C17H26N6O — CID 50958778

IUPAC5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCCC(NC(=O)c1cc2n(n1)CCCN(C)C2)c1nccn1C
InChIInChI=1S/C17H26N6O/c1-4-6-14(16-18-7-10-22(16)3)19-17(24)15-11-13-12-21(2)8-5-9-23(13)20-15/h7,10-11,14H,4-6,8-9,12H2,1-3H3,(H,19,24)
InChIKeyOPRFOKCYCODTMF-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.72
Rot. Bonds5

About 5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50958778) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50958778
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCCC(NC(=O)c1cc2n(n1)CCCN(C)C2)c1nccn1C
InChIInChI=1S/C17H26N6O/c1-4-6-14(16-18-7-10-22(16)3)19-17(24)15-11-13-12-21(2)8-5-9-23(13)20-15/h7,10-11,14H,4-6,8-9,12H2,1-3H3,(H,19,24)
InChIKeyOPRFOKCYCODTMF-UHFFFAOYSA-N
XLogP1.72
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50958778) is 5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCCC(NC(=O)c1cc2n(n1)CCCN(C)C2)c1nccn1C.
What is the InChIKey of 5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is OPRFOKCYCODTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-4-6-14(16-18-7-10-22(16)3)19-17(24)15-11-13-12-21(2)8-5-9-23(13)20-15/h7,10-11,14H,4-6,8-9,12H2,1-3H3,(H,19,24).
What are the key properties of 5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 330.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50958778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).