(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C18H26N6O3 — CID 134005143

IUPAC(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1NNC2CCC([N+](=O)[O-])CC21)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H26N6O3/c25-18(17-15-11-14(24(26)27)1-2-16(15)20-21-17)23-9-7-22(8-10-23)12-13-3-5-19-6-4-13/h3-6,14-17,20-21H,1-2,7-12H2
InChIKeyQXXMJDIVBVTACJ-UHFFFAOYSA-N
MW374.45 g/mol
LogP0.02
Rot. Bonds4

About (5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 134005143) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is (5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID134005143
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1NNC2CCC([N+](=O)[O-])CC21)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H26N6O3/c25-18(17-15-11-14(24(26)27)1-2-16(15)20-21-17)23-9-7-22(8-10-23)12-13-3-5-19-6-4-13/h3-6,14-17,20-21H,1-2,7-12H2
InChIKeyQXXMJDIVBVTACJ-UHFFFAOYSA-N
XLogP0.02
TPSA103.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.02
H-Bond Donors ≤ 52
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 (5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
(2-hydroxycyclopentyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 110013764
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 47030918
[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 94532765
2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 74912402
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 60937367
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 31370396
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 134028034
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087
[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10271980
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507

Frequently Asked Questions

What is the IUPAC name of (5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 134005143) is (5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is O=C(C1NNC2CCC([N+](=O)[O-])CC21)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of (5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is QXXMJDIVBVTACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c25-18(17-15-11-14(24(26)27)1-2-16(15)20-21-17)23-9-7-22(8-10-23)12-13-3-5-19-6-4-13/h3-6,14-17,20-21H,1-2,7-12H2.
What are the key properties of (5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 374.45 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134005143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).