methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride

C9H15Cl2N3O2 — CID 138040054

IUPACmethyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride
SMILESCOC(=O)C1CNCc2ccnn2C1.Cl.Cl
InChIInChI=1S/C9H13N3O2.2ClH/c1-14-9(13)7-4-10-5-8-2-3-11-12(8)6-7;;/h2-3,7,10H,4-6H2,1H3;2*1H
InChIKeyWBUBTEICZTZPBT-UHFFFAOYSA-N
MW268.14 g/mol
LogP0.62
Rot. Bonds1

About methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride

methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride (PubChem CID 138040054) has the molecular formula C9H15Cl2N3O2 and a molecular weight of 268.14 g/mol. Its IUPAC name is methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride
PubChem CID138040054
Molecular FormulaC9H15Cl2N3O2
Molecular Weight268.14 g/mol
Exact Mass267.05
IUPAC Namemethyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride
SMILESCOC(=O)C1CNCc2ccnn2C1.Cl.Cl
InChIInChI=1S/C9H13N3O2.2ClH/c1-14-9(13)7-4-10-5-8-2-3-11-12(8)6-7;;/h2-3,7,10H,4-6H2,1H3;2*1H
InChIKeyWBUBTEICZTZPBT-UHFFFAOYSA-N
XLogP0.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride?
The IUPAC name of methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride (CID 138040054) is methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride?
The canonical SMILES for methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride is COC(=O)C1CNCc2ccnn2C1.Cl.Cl.
What is the InChIKey of methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride?
The InChIKey is WBUBTEICZTZPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2.2ClH/c1-14-9(13)7-4-10-5-8-2-3-11-12(8)6-7;;/h2-3,7,10H,4-6H2,1H3;2*1H.
What are the key properties of methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride?
methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride has a molecular weight of 268.14 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate;dihydrochloride is sourced from PubChem (CID 138040054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).