3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one

C16H17N5O2 — CID 135965959

IUPAC3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one
SMILESO=C(c1cnn2c1[nH]c(=O)c1ccccc12)N1CCCNCC1
InChIInChI=1S/C16H17N5O2/c22-15-11-4-1-2-5-13(11)21-14(19-15)12(10-18-21)16(23)20-8-3-6-17-7-9-20/h1-2,4-5,10,17H,3,6-9H2,(H,19,22)
InChIKeyWCXUADZVVMCNEK-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.61
Rot. Bonds1

About 3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one

3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one (PubChem CID 135965959) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one.

Molecular Properties

Compound Name3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one
PubChem CID135965959
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one
SMILESO=C(c1cnn2c1[nH]c(=O)c1ccccc12)N1CCCNCC1
InChIInChI=1S/C16H17N5O2/c22-15-11-4-1-2-5-13(11)21-14(19-15)12(10-18-21)16(23)20-8-3-6-17-7-9-20/h1-2,4-5,10,17H,3,6-9H2,(H,19,22)
InChIKeyWCXUADZVVMCNEK-UHFFFAOYSA-N
XLogP0.61
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(piperazine-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one
CID 135925377
3-(azepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one
CID 135925375
3-[(2S)-2-methylpiperazine-1-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one;hydrochloride
CID 137127774
3-[3-(aminomethyl)piperidine-1-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one
CID 135925381
(2S)-1-(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 136942108
3-(imidazole-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one
CID 135925379
5-oxo-N-[(3S)-piperidin-3-yl]-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 137127730
1,4-diazepan-1-yl(pyrazolo[1,5-a]pyridin-3-yl)methanone;hydrochloride
CID 119414481
3-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrazolo[1,5-a]quinazolin-5-one
CID 135463124
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042
N-benzyl-5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 135925373
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one?
The IUPAC name of 3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one (CID 135965959) is 3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one.
What is the SMILES notation for 3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one?
The canonical SMILES for 3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one is O=C(c1cnn2c1[nH]c(=O)c1ccccc12)N1CCCNCC1.
What is the InChIKey of 3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one?
The InChIKey is WCXUADZVVMCNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-15-11-4-1-2-5-13(11)21-14(19-15)12(10-18-21)16(23)20-8-3-6-17-7-9-20/h1-2,4-5,10,17H,3,6-9H2,(H,19,22).
What are the key properties of 3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one?
3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one has a molecular weight of 311.34 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one is sourced from PubChem (CID 135965959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).