[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

C21H24N8O3 — CID 16962659

IUPAC[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESCn1ncc2c(N3CCN(C(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)CC3)ncnc21
InChIInChI=1S/C21H24N8O3/c1-25-19-16(13-24-25)20(23-14-22-19)27-8-10-28(11-9-27)21(30)15-4-5-17(18(12-15)29(31)32)26-6-2-3-7-26/h4-5,12-14H,2-3,6-11H2,1H3
InChIKeyWSEBFVIPMRAIGX-UHFFFAOYSA-N
MW436.48 g/mol
LogP1.83
Rot. Bonds4

About [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 16962659) has the molecular formula C21H24N8O3 and a molecular weight of 436.48 g/mol. Its IUPAC name is [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
PubChem CID16962659
Molecular FormulaC21H24N8O3
Molecular Weight436.48 g/mol
Exact Mass436.20
IUPAC Name[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESCn1ncc2c(N3CCN(C(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)CC3)ncnc21
InChIInChI=1S/C21H24N8O3/c1-25-19-16(13-24-25)20(23-14-22-19)27-8-10-28(11-9-27)21(30)15-4-5-17(18(12-15)29(31)32)26-6-2-3-7-26/h4-5,12-14H,2-3,6-11H2,1H3
InChIKeyWSEBFVIPMRAIGX-UHFFFAOYSA-N
XLogP1.83
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 16962649
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023060
(4-chloro-3-nitrophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749471
[3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 16617326
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2964859
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 30832943
(5-methylpyrazin-2-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 29327180
(2-methylfuran-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 31123711

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (CID 16962659) is [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is Cn1ncc2c(N3CCN(C(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)CC3)ncnc21.
What is the InChIKey of [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is WSEBFVIPMRAIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3/c1-25-19-16(13-24-25)20(23-14-22-19)27-8-10-28(11-9-27)21(30)15-4-5-17(18(12-15)29(31)32)26-6-2-3-7-26/h4-5,12-14H,2-3,6-11H2,1H3.
What are the key properties of [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 436.48 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 16962659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).