[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone

C17H27N7O — CID 138382055

IUPAC[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCCN(CCn3cnnc3)CC2)n[nH]1
InChIInChI=1S/C17H27N7O/c1-14(2)10-15-11-16(21-20-15)17(25)24-5-3-4-22(8-9-24)6-7-23-12-18-19-13-23/h11-14H,3-10H2,1-2H3,(H,20,21)
InChIKeyHBYSQJLCJLUQRX-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.05
Rot. Bonds6

About [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone

[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 138382055) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID138382055
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCCN(CCn3cnnc3)CC2)n[nH]1
InChIInChI=1S/C17H27N7O/c1-14(2)10-15-11-16(21-20-15)17(25)24-5-3-4-22(8-9-24)6-7-23-12-18-19-13-23/h11-14H,3-10H2,1-2H3,(H,20,21)
InChIKeyHBYSQJLCJLUQRX-UHFFFAOYSA-N
XLogP1.05
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone (CID 138382055) is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone is CC(C)Cc1cc(C(=O)N2CCCN(CCn3cnnc3)CC2)n[nH]1.
What is the InChIKey of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is HBYSQJLCJLUQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-14(2)10-15-11-16(21-20-15)17(25)24-5-3-4-22(8-9-24)6-7-23-12-18-19-13-23/h11-14H,3-10H2,1-2H3,(H,20,21).
What are the key properties of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone?
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 345.45 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138382055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).