(2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide

C16H19N5O3 — CID 120634843

IUPAC(2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)CCN1
InChIInChI=1S/C16H19N5O3/c1-10-7-12(5-6-17-10)16(22)18-15-9-14(19-20-15)11-3-2-4-13(8-11)21(23)24/h2-4,8-10,12,17H,5-7H2,1H3,(H2,18,19,20,22)/t10-,12-/m0/s1
InChIKeyMMHNARKUWUQYFV-JQWIXIFHSA-N
MW329.36 g/mol
LogP2.31
Rot. Bonds4

About (2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide

(2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide (PubChem CID 120634843) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide
PubChem CID120634843
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)CCN1
InChIInChI=1S/C16H19N5O3/c1-10-7-12(5-6-17-10)16(22)18-15-9-14(19-20-15)11-3-2-4-13(8-11)21(23)24/h2-4,8-10,12,17H,5-7H2,1H3,(H2,18,19,20,22)/t10-,12-/m0/s1
InChIKeyMMHNARKUWUQYFV-JQWIXIFHSA-N
XLogP2.31
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2R,4R)-2-ethyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]oxane-4-carboxamide
CID 99782280
N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]acetamide
CID 71934897
2-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038
N-(2-bromo-4-nitrophenyl)-2-methylpiperidine-4-carboxamide
CID 106739083
3-(2-ethoxyphenyl)-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]propanamide
CID 47089412
2-methyl-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 106739170
tert-butyl N-[3-[[5-(3-nitrophenyl)-1H-pyrazol-3-yl]carbamoyl]phenyl]carbamate
CID 47089411
2-methyl-N-(1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 106739982
(2S,4S)-N-[4-(cyclopropanecarbonylamino)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120619530
N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120602389
(2S,4S)-2-methyl-N-quinolin-8-ylpiperidine-4-carboxamide;hydrochloride
CID 120631987
(2S,4S)-N-(3-acetamidophenyl)-2-methylpiperidine-4-carboxamide
CID 120616198

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide?
The IUPAC name of (2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide (CID 120634843) is (2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)CCN1.
What is the InChIKey of (2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide?
The InChIKey is MMHNARKUWUQYFV-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-10-7-12(5-6-17-10)16(22)18-15-9-14(19-20-15)11-3-2-4-13(8-11)21(23)24/h2-4,8-10,12,17H,5-7H2,1H3,(H2,18,19,20,22)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide?
(2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 120634843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).