3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea

C17H31N5O — CID 70765659

IUPAC3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCCC(CC)CN1CCCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C17H31N5O/c1-5-14(6-2)12-21-8-7-9-22-16(13-21)10-15(19-22)11-18-17(23)20(3)4/h10,14H,5-9,11-13H2,1-4H3,(H,18,23)
InChIKeyKAZOMEVOZNKSSW-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.30
Rot. Bonds6

About 3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea

3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (PubChem CID 70765659) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
PubChem CID70765659
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCCC(CC)CN1CCCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C17H31N5O/c1-5-14(6-2)12-21-8-7-9-22-16(13-21)10-15(19-22)11-18-17(23)20(3)4/h10,14H,5-9,11-13H2,1-4H3,(H,18,23)
InChIKeyKAZOMEVOZNKSSW-UHFFFAOYSA-N
XLogP2.30
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (CID 70765659) is 3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is CCC(CC)CN1CCCn2nc(CNC(=O)N(C)C)cc2C1.
What is the InChIKey of 3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The InChIKey is KAZOMEVOZNKSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-5-14(6-2)12-21-8-7-9-22-16(13-21)10-15(19-22)11-18-17(23)20(3)4/h10,14H,5-9,11-13H2,1-4H3,(H,18,23).
What are the key properties of 3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea has a molecular weight of 321.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-ethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 70765659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).