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

C16H19N5O3 — CID 99698277

IUPAC(2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCC[C@H]2c2cn[nH]c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O3/c1-11-8-13(5-6-14(11)21(23)24)19-16(22)20-7-3-2-4-15(20)12-9-17-18-10-12/h5-6,8-10,15H,2-4,7H2,1H3,(H,17,18)(H,19,22)/t15-/m0/s1
InChIKeyQCVADELPLDYCCD-HNNXBMFYSA-N
MW329.36 g/mol
LogP3.39
Rot. Bonds3

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

(2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide (PubChem CID 99698277) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
PubChem CID99698277
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCC[C@H]2c2cn[nH]c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O3/c1-11-8-13(5-6-14(11)21(23)24)19-16(22)20-7-3-2-4-15(20)12-9-17-18-10-12/h5-6,8-10,15H,2-4,7H2,1H3,(H,17,18)(H,19,22)/t15-/m0/s1
InChIKeyQCVADELPLDYCCD-HNNXBMFYSA-N
XLogP3.39
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 99698166
2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 86796873
N-[3-(propanoylamino)phenyl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 75521565
(2R)-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 97305922
2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide
CID 86796871
(2S)-N-(1H-pyrazol-4-yl)-2-pyridin-4-ylazepane-1-carboxamide
CID 94661719
(2R)-N-(1H-pyrazol-4-yl)-2-pyridin-4-ylazepane-1-carboxamide
CID 94661720
N-(2-tert-butylpyrazol-3-yl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 154754412
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 136521486
N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 86789916
N-[2-(cyclopropylmethoxy)phenyl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 75521633
(2R)-N-[1-methyl-3-[(2S)-oxolan-2-yl]pyrazol-5-yl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 124890525

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide?
The IUPAC name of (2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide (CID 99698277) is (2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide?
The canonical SMILES for (2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCCC[C@H]2c2cn[nH]c2)ccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide?
The InChIKey is QCVADELPLDYCCD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-11-8-13(5-6-14(11)21(23)24)19-16(22)20-7-3-2-4-15(20)12-9-17-18-10-12/h5-6,8-10,15H,2-4,7H2,1H3,(H,17,18)(H,19,22)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide?
(2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 99698277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).