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

C21H31N5O — CID 70758010

IUPAC1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
SMILESCC(C)CN1CCCn2nc(CNC(=O)N[C@H](C)c3ccccc3)cc2C1
InChIInChI=1S/C21H31N5O/c1-16(2)14-25-10-7-11-26-20(15-25)12-19(24-26)13-22-21(27)23-17(3)18-8-5-4-6-9-18/h4-6,8-9,12,16-17H,7,10-11,13-15H2,1-3H3,(H2,22,23,27)/t17-/m1/s1
InChIKeyZOQUABCYMZRROO-QGZVFWFLSA-N
MW369.51 g/mol
LogP3.31
Rot. Bonds6

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

1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 70758010) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID70758010
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
SMILESCC(C)CN1CCCn2nc(CNC(=O)N[C@H](C)c3ccccc3)cc2C1
InChIInChI=1S/C21H31N5O/c1-16(2)14-25-10-7-11-26-20(15-25)12-19(24-26)13-22-21(27)23-17(3)18-8-5-4-6-9-18/h4-6,8-9,12,16-17H,7,10-11,13-15H2,1-3H3,(H2,22,23,27)/t17-/m1/s1
InChIKeyZOQUABCYMZRROO-QGZVFWFLSA-N
XLogP3.31
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea with MolForge

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Related Compounds

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
N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide
CID 70730638
1-(2-phenylethyl)-3-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
CID 70732210
N-[[5-[(2R)-2,3-dihydroxypropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 96577631
3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 95729443
2-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;hydrochloride
CID 154896206
1-methyl-N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrazole-4-carboxamide
CID 70777129
1-[(2R)-butan-2-yl]-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 96580555
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-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid
CID 72894124
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
2-(4-acetylphenoxy)-N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 70748043

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 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) is 1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea is CC(C)CN1CCCn2nc(CNC(=O)N[C@H](C)c3ccccc3)cc2C1.
What is the InChIKey of 1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is ZOQUABCYMZRROO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31N5O/c1-16(2)14-25-10-7-11-26-20(15-25)12-19(24-26)13-22-21(27)23-17(3)18-8-5-4-6-9-18/h4-6,8-9,12,16-17H,7,10-11,13-15H2,1-3H3,(H2,22,23,27)/t17-/m1/s1.
What are the key properties of 1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea?
1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 369.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 70758010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).