(2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone

C22H24N4O3 — CID 32794355

IUPAC(2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(Cn3ncc4cc([N+](=O)[O-])ccc43)CC2)c(C)c1
InChIInChI=1S/C22H24N4O3/c1-15-3-5-20(16(2)11-15)22(27)17-7-9-24(10-8-17)14-25-21-6-4-19(26(28)29)12-18(21)13-23-25/h3-6,11-13,17H,7-10,14H2,1-2H3
InChIKeyBPZVFOHYNWWAOW-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.11
Rot. Bonds5

About (2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone

(2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone (PubChem CID 32794355) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone
PubChem CID32794355
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name(2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(Cn3ncc4cc([N+](=O)[O-])ccc43)CC2)c(C)c1
InChIInChI=1S/C22H24N4O3/c1-15-3-5-20(16(2)11-15)22(27)17-7-9-24(10-8-17)14-25-21-6-4-19(26(28)29)12-18(21)13-23-25/h3-6,11-13,17H,7-10,14H2,1-2H3
InChIKeyBPZVFOHYNWWAOW-UHFFFAOYSA-N
XLogP4.11
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate
CID 29427718
2-methoxy-N-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]acetamide
CID 47060658
2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 46665054
1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole
CID 35956497
[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone
CID 31828722
N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide
CID 47060778
(3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 35976837
2-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]acetamide
CID 47060708
2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid
CID 166208496
1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole
CID 29427799
N-[[1-[(5-nitroindazol-1-yl)methyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044490
3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid
CID 136526221

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone?
The IUPAC name of (2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone (CID 32794355) is (2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for (2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone is Cc1ccc(C(=O)C2CCN(Cn3ncc4cc([N+](=O)[O-])ccc43)CC2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone?
The InChIKey is BPZVFOHYNWWAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-3-5-20(16(2)11-15)22(27)17-7-9-24(10-8-17)14-25-21-6-4-19(26(28)29)12-18(21)13-23-25/h3-6,11-13,17H,7-10,14H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone?
(2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone has a molecular weight of 392.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 32794355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).