4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one

C19H22N8O2 — CID 56873090

IUPAC4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2cn[nH]c2-n2cnnn2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H22N8O2/c1-2-15-12-25(9-8-17(28)26(15)11-14-6-4-3-5-7-14)19(29)16-10-20-22-18(16)27-13-21-23-24-27/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,20,22)
InChIKeyCTXSTAIOQZDCOX-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.04
Rot. Bonds5

About 4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one

4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one (PubChem CID 56873090) has the molecular formula C19H22N8O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one
PubChem CID56873090
Molecular FormulaC19H22N8O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2cn[nH]c2-n2cnnn2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H22N8O2/c1-2-15-12-25(9-8-17(28)26(15)11-14-6-4-3-5-7-14)19(29)16-10-20-22-18(16)27-13-21-23-24-27/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,20,22)
InChIKeyCTXSTAIOQZDCOX-UHFFFAOYSA-N
XLogP1.04
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
CID 95559006
4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 56879731
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 95502161
4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 56866890
4-benzyl-3-ethyl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 56865006
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
(3S)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
CID 95559122
4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one
CID 56879846
(3R)-4-benzyl-3-ethyl-1-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
CID 95559121
4-benzyl-3-ethyl-1-(quinoline-8-carbonyl)-1,4-diazepan-5-one
CID 56881216

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one (CID 56873090) is 4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one is CCC1CN(C(=O)c2cn[nH]c2-n2cnnn2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one?
The InChIKey is CTXSTAIOQZDCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2/c1-2-15-12-25(9-8-17(28)26(15)11-14-6-4-3-5-7-14)19(29)16-10-20-22-18(16)27-13-21-23-24-27/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,20,22).
What are the key properties of 4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one has a molecular weight of 394.44 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56873090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).