benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate

C20H28N4O2 — CID 70777625

IUPACbenzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate
SMILESCC(C)CN1CCCn2nc(CNC(=O)OCc3ccccc3)cc2C1
InChIInChI=1S/C20H28N4O2/c1-16(2)13-23-9-6-10-24-19(14-23)11-18(22-24)12-21-20(25)26-15-17-7-4-3-5-8-17/h3-5,7-8,11,16H,6,9-10,12-15H2,1-2H3,(H,21,25)
InChIKeyCOPHDBVKZWARIF-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.17
Rot. Bonds6

About benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate

benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate (PubChem CID 70777625) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate
PubChem CID70777625
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Namebenzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate
SMILESCC(C)CN1CCCn2nc(CNC(=O)OCc3ccccc3)cc2C1
InChIInChI=1S/C20H28N4O2/c1-16(2)13-23-9-6-10-24-19(14-23)11-18(22-24)12-21-20(25)26-15-17-7-4-3-5-8-17/h3-5,7-8,11,16H,6,9-10,12-15H2,1-2H3,(H,21,25)
InChIKeyCOPHDBVKZWARIF-UHFFFAOYSA-N
XLogP3.17
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate with MolForge

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Related Compounds

US11028083, Example 12
CID 139451390
3-(4-Fluoro-phenyl)-2-isopropyl-7,8-dihydro-2H-1,2,6-triaza-azulene-6-carboxylic acid benzyl ester
CID 17753627
[3-Fluoro-5-(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345474
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345515
3,5-bis(trifluoromethyl)benzyl 2-cyano-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 86345516
3,5-bis(trifluoromethyl)benzyl 2-(1-(tert-butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90456129
3,5-bis(trifluoromethyl)benzyl 2-(bromomethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90456173
3,5-bis(trifluoromethyl)benzyl 2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460480
3,5-Bis(trifluoromethyl)benzyl 2-amino-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460487
3,5-bis(trifluoromethyl)benzyl 2-(amino(cyano)methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460594
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(2-piperidin-1-ylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460632
3,5-bis(trifluoromethyl)benzyl 2-(1,2-diamino-2-oxoethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460672

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate (CID 70777625) is benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate is CC(C)CN1CCCn2nc(CNC(=O)OCc3ccccc3)cc2C1.
What is the InChIKey of benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate?
The InChIKey is COPHDBVKZWARIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-16(2)13-23-9-6-10-24-19(14-23)11-18(22-24)12-21-20(25)26-15-17-7-4-3-5-8-17/h3-5,7-8,11,16H,6,9-10,12-15H2,1-2H3,(H,21,25).
What are the key properties of benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate?
benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate has a molecular weight of 356.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]carbamate is sourced from PubChem (CID 70777625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).