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

C17H27N7O — CID 70744297

IUPAC3-[[5-[(1-ethylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCCn1ccnc1CN1CCCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C17H27N7O/c1-4-23-9-6-18-16(23)13-22-7-5-8-24-15(12-22)10-14(20-24)11-19-17(25)21(2)3/h6,9-10H,4-5,7-8,11-13H2,1-3H3,(H,19,25)
InChIKeyNDPZVTWWLKTIBD-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.28
Rot. Bonds5

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

3-[[5-[(1-ethylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (PubChem CID 70744297) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-[[5-[(1-ethylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-[(1-ethylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
PubChem CID70744297
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name3-[[5-[(1-ethylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCCn1ccnc1CN1CCCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C17H27N7O/c1-4-23-9-6-18-16(23)13-22-7-5-8-24-15(12-22)10-14(20-24)11-19-17(25)21(2)3/h6,9-10H,4-5,7-8,11-13H2,1-3H3,(H,19,25)
InChIKeyNDPZVTWWLKTIBD-UHFFFAOYSA-N
XLogP1.28
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1-ethylimidazol-2-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-[(1-ethylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (CID 70744297) is 3-[[5-[(1-ethylimidazol-2-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-[(1-ethylimidazol-2-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-[(1-ethylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is CCn1ccnc1CN1CCCn2nc(CNC(=O)N(C)C)cc2C1.
What is the InChIKey of 3-[[5-[(1-ethylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The InChIKey is NDPZVTWWLKTIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-4-23-9-6-18-16(23)13-22-7-5-8-24-15(12-22)10-14(20-24)11-19-17(25)21(2)3/h6,9-10H,4-5,7-8,11-13H2,1-3H3,(H,19,25).
What are the key properties of 3-[[5-[(1-ethylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
3-[[5-[(1-ethylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea has a molecular weight of 345.45 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1-ethylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 70744297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).