2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

C17H23N7O — CID 121494764

IUPAC2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCc1nn(C)c(C)c1C(C)NC(=O)N1CCCn2nc(C#N)cc2C1
InChIInChI=1S/C17H23N7O/c1-11(16-12(2)20-22(4)13(16)3)19-17(25)23-6-5-7-24-15(10-23)8-14(9-18)21-24/h8,11H,5-7,10H2,1-4H3,(H,19,25)
InChIKeyGCJZZOKMBXBLDG-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.78
Rot. Bonds2

About 2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 121494764) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID121494764
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCc1nn(C)c(C)c1C(C)NC(=O)N1CCCn2nc(C#N)cc2C1
InChIInChI=1S/C17H23N7O/c1-11(16-12(2)20-22(4)13(16)3)19-17(25)23-6-5-7-24-15(10-23)8-14(9-18)21-24/h8,11H,5-7,10H2,1-4H3,(H,19,25)
InChIKeyGCJZZOKMBXBLDG-UHFFFAOYSA-N
XLogP1.78
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of 2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 121494764) is 2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for 2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for 2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is Cc1nn(C)c(C)c1C(C)NC(=O)N1CCCn2nc(C#N)cc2C1.
What is the InChIKey of 2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is GCJZZOKMBXBLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O/c1-11(16-12(2)20-22(4)13(16)3)19-17(25)23-6-5-7-24-15(10-23)8-14(9-18)21-24/h8,11H,5-7,10H2,1-4H3,(H,19,25).
What are the key properties of 2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 121494764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).