(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone

C22H30N6O3 — CID 108732132

IUPAC(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
SMILESCN1CCN(c2ccc(C(=O)N3CCc4c(cnn4C(C)(C)C)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H30N6O3/c1-22(2,3)27-18-7-8-26(15-17(18)14-23-27)21(29)16-5-6-19(20(13-16)28(30)31)25-11-9-24(4)10-12-25/h5-6,13-14H,7-12,15H2,1-4H3
InChIKeyXRCARKIYBWUOPQ-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.50
Rot. Bonds3

About (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone

(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone (PubChem CID 108732132) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
PubChem CID108732132
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
SMILESCN1CCN(c2ccc(C(=O)N3CCc4c(cnn4C(C)(C)C)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H30N6O3/c1-22(2,3)27-18-7-8-26(15-17(18)14-23-27)21(29)16-5-6-19(20(13-16)28(30)31)25-11-9-24(4)10-12-25/h5-6,13-14H,7-12,15H2,1-4H3
InChIKeyXRCARKIYBWUOPQ-UHFFFAOYSA-N
XLogP2.50
TPSA87.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]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

[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 46700231
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone
CID 108732160
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741361
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
CID 76935346
2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one
CID 108809786
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 16824424
4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 71234571
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone?
The IUPAC name of (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone (CID 108732132) is (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone.
What is the SMILES notation for (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone?
The canonical SMILES for (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone is CN1CCN(c2ccc(C(=O)N3CCc4c(cnn4C(C)(C)C)C3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone?
The InChIKey is XRCARKIYBWUOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-22(2,3)27-18-7-8-26(15-17(18)14-23-27)21(29)16-5-6-19(20(13-16)28(30)31)25-11-9-24(4)10-12-25/h5-6,13-14H,7-12,15H2,1-4H3.
What are the key properties of (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone?
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone has a molecular weight of 426.52 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone is sourced from PubChem (CID 108732132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).