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

C17H19ClN4O2 — CID 20549931

IUPAC10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESCC(Cl)C(=O)N1c2ccccc2NC(=O)c2c1c(C(C)C)nn2C
InChIInChI=1S/C17H19ClN4O2/c1-9(2)13-14-15(21(4)20-13)16(23)19-11-7-5-6-8-12(11)22(14)17(24)10(3)18/h5-10H,1-4H3,(H,19,23)
InChIKeyUTQMFEQIHLQIAV-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.40
Rot. Bonds2

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

10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (PubChem CID 20549931) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
PubChem CID20549931
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESCC(Cl)C(=O)N1c2ccccc2NC(=O)c2c1c(C(C)C)nn2C
InChIInChI=1S/C17H19ClN4O2/c1-9(2)13-14-15(21(4)20-13)16(23)19-11-7-5-6-8-12(11)22(14)17(24)10(3)18/h5-10H,1-4H3,(H,19,23)
InChIKeyUTQMFEQIHLQIAV-UHFFFAOYSA-N
XLogP3.40
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.40
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-(dimethylamino)propanoyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549817
10-[2-(dimethylamino)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549961
10-(5-chloropentanoyl)-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549822
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549900
10-(2-bromopropanoyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515505
10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549927
10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549855
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
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-(trideuteriomethyl)piperazin-1-yl]acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one;hydrochloride
CID 162641398
10-(2-amino-2-methylpropanoyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549963
10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515476

Frequently Asked Questions

What is the IUPAC name of 10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The IUPAC name of 10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (CID 20549931) is 10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is CC(Cl)C(=O)N1c2ccccc2NC(=O)c2c1c(C(C)C)nn2C.
What is the InChIKey of 10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The InChIKey is UTQMFEQIHLQIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-9(2)13-14-15(21(4)20-13)16(23)19-11-7-5-6-8-12(11)22(14)17(24)10(3)18/h5-10H,1-4H3,(H,19,23).
What are the key properties of 10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one has a molecular weight of 346.82 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloropropanoyl)-3-methyl-1-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 20549931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).