1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea

C17H31N5O — CID 70778037

IUPAC1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCC(C)CN1CCCn2nc(CNC(=O)NC(C)(C)C)cc2C1
InChIInChI=1S/C17H31N5O/c1-13(2)11-21-7-6-8-22-15(12-21)9-14(20-22)10-18-16(23)19-17(3,4)5/h9,13H,6-8,10-12H2,1-5H3,(H2,18,19,23)
InChIKeyWSBIIEWHVWXAPV-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.34
Rot. Bonds4

About 1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea

1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (PubChem CID 70778037) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
PubChem CID70778037
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCC(C)CN1CCCn2nc(CNC(=O)NC(C)(C)C)cc2C1
InChIInChI=1S/C17H31N5O/c1-13(2)11-21-7-6-8-22-15(12-21)9-14(20-22)10-18-16(23)19-17(3,4)5/h9,13H,6-8,10-12H2,1-5H3,(H2,18,19,23)
InChIKeyWSBIIEWHVWXAPV-UHFFFAOYSA-N
XLogP2.34
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (CID 70778037) is 1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is CC(C)CN1CCCn2nc(CNC(=O)NC(C)(C)C)cc2C1.
What is the InChIKey of 1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The InChIKey is WSBIIEWHVWXAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-13(2)11-21-7-6-8-22-15(12-21)9-14(20-22)10-18-16(23)19-17(3,4)5/h9,13H,6-8,10-12H2,1-5H3,(H2,18,19,23).
What are the key properties of 1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea has a molecular weight of 321.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is sourced from PubChem (CID 70778037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).