ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride

C10H16ClN3O3 — CID 118798514

IUPACethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2n(n1)CC(O)CNC2.Cl
InChIInChI=1S/C10H15N3O3.ClH/c1-2-16-10(15)9-3-7-4-11-5-8(14)6-13(7)12-9;/h3,8,11,14H,2,4-6H2,1H3;1H
InChIKeyPHVHGJNVVQTIPN-UHFFFAOYSA-N
MW261.71 g/mol
LogP-0.05
Rot. Bonds2

About ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride

ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride (PubChem CID 118798514) has the molecular formula C10H16ClN3O3 and a molecular weight of 261.71 g/mol. Its IUPAC name is ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride
PubChem CID118798514
Molecular FormulaC10H16ClN3O3
Molecular Weight261.71 g/mol
Exact Mass261.09
IUPAC Nameethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2n(n1)CC(O)CNC2.Cl
InChIInChI=1S/C10H15N3O3.ClH/c1-2-16-10(15)9-3-7-4-11-5-8(14)6-13(7)12-9;/h3,8,11,14H,2,4-6H2,1H3;1H
InChIKeyPHVHGJNVVQTIPN-UHFFFAOYSA-N
XLogP-0.05
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride (CID 118798514) is ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride is CCOC(=O)c1cc2n(n1)CC(O)CNC2.Cl.
What is the InChIKey of ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride?
The InChIKey is PHVHGJNVVQTIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3.ClH/c1-2-16-10(15)9-3-7-4-11-5-8(14)6-13(7)12-9;/h3,8,11,14H,2,4-6H2,1H3;1H.
What are the key properties of ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride?
ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride has a molecular weight of 261.71 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate;hydrochloride is sourced from PubChem (CID 118798514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).