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

C19H31N7O — CID 70768813

IUPAC3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCCCCc1ncc(CN2CCCn3nc(CNC(=O)N(C)C)cc3C2)[nH]1
InChIInChI=1S/C19H31N7O/c1-4-5-7-18-20-12-16(22-18)13-25-8-6-9-26-17(14-25)10-15(23-26)11-21-19(27)24(2)3/h10,12H,4-9,11,13-14H2,1-3H3,(H,20,22)(H,21,27)
InChIKeyLUAZHYGOZKMCJT-UHFFFAOYSA-N
MW373.51 g/mol
LogP2.13
Rot. Bonds7

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

3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (PubChem CID 70768813) has the molecular formula C19H31N7O and a molecular weight of 373.51 g/mol. Its IUPAC name is 3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
PubChem CID70768813
Molecular FormulaC19H31N7O
Molecular Weight373.51 g/mol
Exact Mass373.26
IUPAC Name3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCCCCc1ncc(CN2CCCn3nc(CNC(=O)N(C)C)cc3C2)[nH]1
InChIInChI=1S/C19H31N7O/c1-4-5-7-18-20-12-16(22-18)13-25-8-6-9-26-17(14-25)10-15(23-26)11-21-19(27)24(2)3/h10,12H,4-9,11,13-14H2,1-3H3,(H,20,22)(H,21,27)
InChIKeyLUAZHYGOZKMCJT-UHFFFAOYSA-N
XLogP2.13
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (CID 70768813) is 3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-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-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is CCCCc1ncc(CN2CCCn3nc(CNC(=O)N(C)C)cc3C2)[nH]1.
What is the InChIKey of 3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The InChIKey is LUAZHYGOZKMCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O/c1-4-5-7-18-20-12-16(22-18)13-25-8-6-9-26-17(14-25)10-15(23-26)11-21-19(27)24(2)3/h10,12H,4-9,11,13-14H2,1-3H3,(H,20,22)(H,21,27).
What are the key properties of 3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea has a molecular weight of 373.51 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-butyl-1H-imidazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 70768813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).