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

C18H29N7O — CID 70728504

IUPAC1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCCCn1ccnc1CN1CCCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C18H29N7O/c1-4-7-24-10-6-19-17(24)14-23-8-5-9-25-16(13-23)11-15(21-25)12-20-18(26)22(2)3/h6,10-11H,4-5,7-9,12-14H2,1-3H3,(H,20,26)
InChIKeyOLQUTVWROJTKMZ-UHFFFAOYSA-N
MW359.48 g/mol
LogP1.67
Rot. Bonds6

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

1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (PubChem CID 70728504) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
PubChem CID70728504
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCCCn1ccnc1CN1CCCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C18H29N7O/c1-4-7-24-10-6-19-17(24)14-23-8-5-9-25-16(13-23)11-15(21-25)12-20-18(26)22(2)3/h6,10-11H,4-5,7-9,12-14H2,1-3H3,(H,20,26)
InChIKeyOLQUTVWROJTKMZ-UHFFFAOYSA-N
XLogP1.67
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (CID 70728504) is 1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is CCCn1ccnc1CN1CCCn2nc(CNC(=O)N(C)C)cc2C1.
What is the InChIKey of 1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The InChIKey is OLQUTVWROJTKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-4-7-24-10-6-19-17(24)14-23-8-5-9-25-16(13-23)11-15(21-25)12-20-18(26)22(2)3/h6,10-11H,4-5,7-9,12-14H2,1-3H3,(H,20,26).
What are the key properties of 1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea has a molecular weight of 359.48 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[5-[(1-propylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is sourced from PubChem (CID 70728504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).