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

C16H17ClN4O2 — CID 20549927

IUPAC10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESCc1nn(C(C)C)c2c1N(C(=O)CCl)c1ccccc1NC2=O
InChIInChI=1S/C16H17ClN4O2/c1-9(2)21-15-14(10(3)19-21)20(13(22)8-17)12-7-5-4-6-11(12)18-16(15)23/h4-7,9H,8H2,1-3H3,(H,18,23)
InChIKeyGXMIXKKLJCAVEP-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.24
Rot. Bonds2

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

10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (PubChem CID 20549927) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
PubChem CID20549927
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESCc1nn(C(C)C)c2c1N(C(=O)CCl)c1ccccc1NC2=O
InChIInChI=1S/C16H17ClN4O2/c1-9(2)21-15-14(10(3)19-21)20(13(22)8-17)12-7-5-4-6-11(12)18-16(15)23/h4-7,9H,8H2,1-3H3,(H,18,23)
InChIKeyGXMIXKKLJCAVEP-UHFFFAOYSA-N
XLogP3.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.24
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

1-methyl-3-propan-2-yl-10-(2-pyrrolidin-1-ylacetyl)-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549831
10-(2-amino-2-methylpropanoyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549963
10-(5-chloropentanoyl)-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549822
10-[2-(dimethylamino)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549961
10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549937
10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 19804218
10-[2-(dimethylamino)propanoyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549817
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549900
10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549855
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549818
1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 70385064
1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549983

Frequently Asked Questions

What is the IUPAC name of 10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The IUPAC name of 10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (CID 20549927) is 10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is Cc1nn(C(C)C)c2c1N(C(=O)CCl)c1ccccc1NC2=O.
What is the InChIKey of 10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The InChIKey is GXMIXKKLJCAVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-9(2)21-15-14(10(3)19-21)20(13(22)8-17)12-7-5-4-6-11(12)18-16(15)23/h4-7,9H,8H2,1-3H3,(H,18,23).
What are the key properties of 10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one has a molecular weight of 332.79 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 20549927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).