(3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide

C20H21N5O3 — CID 35976837

IUPAC(3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1
InChIInChI=1S/C20H21N5O3/c26-20(22-17-6-2-1-3-7-17)15-5-4-10-23(13-15)14-24-19-9-8-18(25(27)28)11-16(19)12-21-24/h1-3,6-9,11-12,15H,4-5,10,13-14H2,(H,22,26)/t15-/m1/s1
InChIKeyPUJZTZCDRUMYRF-OAHLLOKOSA-N
MW379.42 g/mol
LogP3.25
Rot. Bonds5

About (3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide

(3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide (PubChem CID 35976837) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
PubChem CID35976837
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name(3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1
InChIInChI=1S/C20H21N5O3/c26-20(22-17-6-2-1-3-7-17)15-5-4-10-23(13-15)14-24-19-9-8-18(25(27)28)11-16(19)12-21-24/h1-3,6-9,11-12,15H,4-5,10,13-14H2,(H,22,26)/t15-/m1/s1
InChIKeyPUJZTZCDRUMYRF-OAHLLOKOSA-N
XLogP3.25
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

N-[[1-[(5-nitroindazol-1-yl)methyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044490
2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 46665054
ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate
CID 29427718
1-(2-anilino-2-oxoethyl)-N-phenylpiperidine-3-carboxamide
CID 17496230
1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 42929856
4-[(3S)-3-(phenylcarbamoyl)piperidin-1-yl]butanoic acid
CID 124576176
4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate
CID 9090976
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(3-nitrophenyl)piperidine-3-carboxamide
CID 93491876
1-[(2,6-dichlorophenyl)methyl]-N-phenylpiperidine-3-carboxamide
CID 43918962
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124590860
1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 42926897
1-benzyl-N-[3-(phenylcarbamoylamino)phenyl]piperidine-3-carboxamide
CID 47074842

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide (CID 35976837) is (3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide is O=C(Nc1ccccc1)[C@@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1.
What is the InChIKey of (3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is PUJZTZCDRUMYRF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N5O3/c26-20(22-17-6-2-1-3-7-17)15-5-4-10-23(13-15)14-24-19-9-8-18(25(27)28)11-16(19)12-21-24/h1-3,6-9,11-12,15H,4-5,10,13-14H2,(H,22,26)/t15-/m1/s1.
What are the key properties of (3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide?
(3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 35976837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).