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

C21H31N5O — CID 70785805

IUPAC1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCc1cccc(NC(=O)NCc2cc3n(n2)CCCN(CC(C)C)C3)c1C
InChIInChI=1S/C21H31N5O/c1-15(2)13-25-9-6-10-26-19(14-25)11-18(24-26)12-22-21(27)23-20-8-5-7-16(3)17(20)4/h5,7-8,11,15H,6,9-10,12-14H2,1-4H3,(H2,22,23,27)
InChIKeyMJSRHQUMILYGQQ-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.68
Rot. Bonds5

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

1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (PubChem CID 70785805) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
PubChem CID70785805
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCc1cccc(NC(=O)NCc2cc3n(n2)CCCN(CC(C)C)C3)c1C
InChIInChI=1S/C21H31N5O/c1-15(2)13-25-9-6-10-26-19(14-25)11-18(24-26)12-22-21(27)23-20-8-5-7-16(3)17(20)4/h5,7-8,11,15H,6,9-10,12-14H2,1-4H3,(H2,22,23,27)
InChIKeyMJSRHQUMILYGQQ-UHFFFAOYSA-N
XLogP3.68
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
CID 70758010
2-(4-methoxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide
CID 70733345
N-[[5-[(3-fluoro-2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 70786952
1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967166
1-methyl-N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 70715176
2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 96576167
1-(2,3-dimethylphenyl)-3-(3-methylbutyl)urea
CID 47192192
1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317720
2-(4-acetylphenoxy)-N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 70748043
2-[(cyclobutanecarbonylamino)methyl]-N-(2-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 122567874
1-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-phenylurea
CID 70741663
N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine
CID 72892667

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (CID 70785805) is 1-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is Cc1cccc(NC(=O)NCc2cc3n(n2)CCCN(CC(C)C)C3)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The InChIKey is MJSRHQUMILYGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-15(2)13-25-9-6-10-26-19(14-25)11-18(24-26)12-22-21(27)23-20-8-5-7-16(3)17(20)4/h5,7-8,11,15H,6,9-10,12-14H2,1-4H3,(H2,22,23,27).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea has a molecular weight of 369.51 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is sourced from PubChem (CID 70785805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).