N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide

C19H27N5O3 — CID 47060778

IUPACN-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(Cn2ncc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C19H27N5O3/c1-3-4-9-21(2)19(25)15-7-10-22(11-8-15)14-23-18-12-17(24(26)27)6-5-16(18)13-20-23/h5-6,12-13,15H,3-4,7-11,14H2,1-2H3
InChIKeySNICQTVGDCQXCR-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.87
Rot. Bonds7

About N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide

N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide (PubChem CID 47060778) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide
PubChem CID47060778
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC NameN-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(Cn2ncc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C19H27N5O3/c1-3-4-9-21(2)19(25)15-7-10-22(11-8-15)14-23-18-12-17(24(26)27)6-5-16(18)13-20-23/h5-6,12-13,15H,3-4,7-11,14H2,1-2H3
InChIKeySNICQTVGDCQXCR-UHFFFAOYSA-N
XLogP2.87
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.87
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

N-butyl-N-methyl-1-[(5-nitropyrazol-1-yl)methyl]piperidine-4-carboxamide
CID 78905461
2-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]acetamide
CID 47060708
ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate
CID 29427718
1-butyl-6-nitroindazole
CID 155169975
(2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone
CID 32794355
6-nitro-1-(1-propylpiperidin-4-yl)indazole
CID 68607900
1-(1-ethylpiperidin-4-yl)-6-nitroindazole
CID 68609478
2-methoxy-N-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]acetamide
CID 47060658
1-(6-nitroindazol-1-yl)butan-2-ol
CID 60884485
1-(5-chloropentyl)-6-nitroindazole
CID 43348333
(2S)-1-(6-nitroindazol-1-yl)propan-2-ol
CID 106932950
2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 46665054

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide (CID 47060778) is N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(Cn2ncc3ccc([N+](=O)[O-])cc32)CC1.
What is the InChIKey of N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide?
The InChIKey is SNICQTVGDCQXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-3-4-9-21(2)19(25)15-7-10-22(11-8-15)14-23-18-12-17(24(26)27)6-5-16(18)13-20-23/h5-6,12-13,15H,3-4,7-11,14H2,1-2H3.
What are the key properties of N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide?
N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 47060778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).