5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide

C19H25N5O4 — CID 129324321

IUPAC5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
SMILESCN(C)C(=O)c1cn[nH]c1[C@@H]1CCCN(C[C@H](O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C19H25N5O4/c1-22(2)19(26)16-10-20-21-18(16)14-6-4-8-23(11-14)12-17(25)13-5-3-7-15(9-13)24(27)28/h3,5,7,9-10,14,17,25H,4,6,8,11-12H2,1-2H3,(H,20,21)/t14-,17+/m1/s1
InChIKeyLOPTXYIETJBFEL-PBHICJAKSA-N
MW387.44 g/mol
LogP1.93
Rot. Bonds6

About 5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide

5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide (PubChem CID 129324321) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
PubChem CID129324321
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
SMILESCN(C)C(=O)c1cn[nH]c1[C@@H]1CCCN(C[C@H](O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C19H25N5O4/c1-22(2)19(26)16-10-20-21-18(16)14-6-4-8-23(11-14)12-17(25)13-5-3-7-15(9-13)24(27)28/h3,5,7,9-10,14,17,25H,4,6,8,11-12H2,1-2H3,(H,20,21)/t14-,17+/m1/s1
InChIKeyLOPTXYIETJBFEL-PBHICJAKSA-N
XLogP1.93
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
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-benzyl-5-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 95805298
5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 128968595
1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
CID 34364427
1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 82215983
(3R)-1-(2,2-diphenylethyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine
CID 42479587
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol
CID 84591052
1-(3-fluorophenyl)-2-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 71986752
(1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 99847604
1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol
CID 75441823
N-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 110083044
5-[(3R)-1-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 129324033
N-benzyl-N-methyl-5-[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 95805304

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide (CID 129324321) is 5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide is CN(C)C(=O)c1cn[nH]c1[C@@H]1CCCN(C[C@H](O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide?
The InChIKey is LOPTXYIETJBFEL-PBHICJAKSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-22(2)19(26)16-10-20-21-18(16)14-6-4-8-23(11-14)12-17(25)13-5-3-7-15(9-13)24(27)28/h3,5,7,9-10,14,17,25H,4,6,8,11-12H2,1-2H3,(H,20,21)/t14-,17+/m1/s1.
What are the key properties of 5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide?
5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 129324321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).