[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

C18H20N6O3S — CID 87017002

IUPAC[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCc1nn(C)c2ncc(CN3CCN(C(=O)c4ccc([N+](=O)[O-])s4)CC3)cc12
InChIInChI=1S/C18H20N6O3S/c1-12-14-9-13(10-19-17(14)21(2)20-12)11-22-5-7-23(8-6-22)18(25)15-3-4-16(28-15)24(26)27/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyBQWRJXRFIOWASC-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.20
Rot. Bonds4

About [4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 87017002) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is [4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID87017002
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCc1nn(C)c2ncc(CN3CCN(C(=O)c4ccc([N+](=O)[O-])s4)CC3)cc12
InChIInChI=1S/C18H20N6O3S/c1-12-14-9-13(10-19-17(14)21(2)20-12)11-22-5-7-23(8-6-22)18(25)15-3-4-16(28-15)24(26)27/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyBQWRJXRFIOWASC-UHFFFAOYSA-N
XLogP2.20
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridine
CID 87013100
[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 87015876
1-adamantyl-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]methanone
CID 87015262
N-(2,6-dimethylphenyl)-2-[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]acetamide
CID 87013788
5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridine
CID 87013713
(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 46464753
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide
CID 55663619
(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methanone
CID 39458707
4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methylmorpholine
CID 87015309
[1-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 86831548
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
2-(2,5-dimethylphenoxy)-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 46464795

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 87017002) is [4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is Cc1nn(C)c2ncc(CN3CCN(C(=O)c4ccc([N+](=O)[O-])s4)CC3)cc12.
What is the InChIKey of [4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is BQWRJXRFIOWASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-12-14-9-13(10-19-17(14)21(2)20-12)11-22-5-7-23(8-6-22)18(25)15-3-4-16(28-15)24(26)27/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of [4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 400.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 87017002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).