N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide

C17H19N5O4 — CID 100623858

IUPACN-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide
SMILESCNC(=O)c1ccn([C@@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)C2)n1
InChIInChI=1S/C17H19N5O4/c1-18-16(23)15-8-10-21(19-15)14-3-2-9-20(11-14)17(24)12-4-6-13(7-5-12)22(25)26/h4-8,10,14H,2-3,9,11H2,1H3,(H,18,23)/t14-/m1/s1
InChIKeyDFJZMAUFMXZJPU-CQSZACIVSA-N
MW357.37 g/mol
LogP1.63
Rot. Bonds4

About N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide

N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide (PubChem CID 100623858) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide
PubChem CID100623858
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC NameN-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide
SMILESCNC(=O)c1ccn([C@@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)C2)n1
InChIInChI=1S/C17H19N5O4/c1-18-16(23)15-8-10-21(19-15)14-3-2-9-20(11-14)17(24)12-4-6-13(7-5-12)22(25)26/h4-8,10,14H,2-3,9,11H2,1H3,(H,18,23)/t14-/m1/s1
InChIKeyDFJZMAUFMXZJPU-CQSZACIVSA-N
XLogP1.63
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.63
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

[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
N-methyl-5-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]pyridine-2-carboxamide
CID 95273055
N-(5-ethyl-1,2-oxazol-3-yl)-3-[3-(methylcarbamoyl)pyrazol-1-yl]piperidine-1-carboxamide
CID 136541575
1-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-3-yl]-N-methylpyrazole-3-carboxamide
CID 128976151
N-methyl-1-[1-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]piperidin-3-yl]pyrazole-3-carboxamide
CID 127975200
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 166354714
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
1-[(3S)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-N-methylpyrazole-3-carboxamide
CID 129475784
(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 56826326
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide (CID 100623858) is N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide is CNC(=O)c1ccn([C@@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)C2)n1.
What is the InChIKey of N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide?
The InChIKey is DFJZMAUFMXZJPU-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-18-16(23)15-8-10-21(19-15)14-3-2-9-20(11-14)17(24)12-4-6-13(7-5-12)22(25)26/h4-8,10,14H,2-3,9,11H2,1H3,(H,18,23)/t14-/m1/s1.
What are the key properties of N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide?
N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide has a molecular weight of 357.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 100623858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).