10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one

C14H13ClN4O2 — CID 20549937

IUPAC10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESCCn1ncc2c1C(=O)Nc1ccccc1N2C(=O)CCl
InChIInChI=1S/C14H13ClN4O2/c1-2-18-13-11(8-16-18)19(12(20)7-15)10-6-4-3-5-9(10)17-14(13)21/h3-6,8H,2,7H2,1H3,(H,17,21)
InChIKeyVUHZNMBYJLNOAC-UHFFFAOYSA-N
MW304.74 g/mol
LogP2.37
Rot. Bonds2

About 10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one

10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (PubChem CID 20549937) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
PubChem CID20549937
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESCCn1ncc2c1C(=O)Nc1ccccc1N2C(=O)CCl
InChIInChI=1S/C14H13ClN4O2/c1-2-18-13-11(8-16-18)19(12(20)7-15)10-6-4-3-5-9(10)17-14(13)21/h3-6,8H,2,7H2,1H3,(H,17,21)
InChIKeyVUHZNMBYJLNOAC-UHFFFAOYSA-N
XLogP2.37
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549927
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549818
10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 19804218
10-(2-amino-2-methylpropanoyl)-3-ethyl-1-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549909
10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549945
10-(5-chloropentanoyl)-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549822
11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 20802897
10-[2-(dimethylamino)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549961
10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515476
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549900
1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515481
10-[2-(dimethylamino)acetyl]-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515492

Frequently Asked Questions

What is the IUPAC name of 10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The IUPAC name of 10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (CID 20549937) is 10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is CCn1ncc2c1C(=O)Nc1ccccc1N2C(=O)CCl.
What is the InChIKey of 10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The InChIKey is VUHZNMBYJLNOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c1-2-18-13-11(8-16-18)19(12(20)7-15)10-6-4-3-5-9(10)17-14(13)21/h3-6,8H,2,7H2,1H3,(H,17,21).
What are the key properties of 10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one has a molecular weight of 304.74 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 20549937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).