3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide

C21H22N6O3 — CID 129324520

IUPAC3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccnc(N2CCC[C@@H](c3nn(-c4ccccc4)cc3C(N)=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C21H22N6O3/c1-14-9-10-23-21(19(14)27(29)30)25-11-5-6-15(12-25)18-17(20(22)28)13-26(24-18)16-7-3-2-4-8-16/h2-4,7-10,13,15H,5-6,11-12H2,1H3,(H2,22,28)/t15-/m1/s1
InChIKeyNZKOUISZRIBWMN-OAHLLOKOSA-N
MW406.45 g/mol
LogP2.97
Rot. Bonds5

About 3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide

3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 129324520) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
PubChem CID129324520
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccnc(N2CCC[C@@H](c3nn(-c4ccccc4)cc3C(N)=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C21H22N6O3/c1-14-9-10-23-21(19(14)27(29)30)25-11-5-6-15(12-25)18-17(20(22)28)13-26(24-18)16-7-3-2-4-8-16/h2-4,7-10,13,15H,5-6,11-12H2,1H3,(H2,22,28)/t15-/m1/s1
InChIKeyNZKOUISZRIBWMN-OAHLLOKOSA-N
XLogP2.97
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine
CID 125424049
3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
CID 129323533
3-[1-(2-fluoro-2-methylpropanoyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
CID 128989170
3-(4-carbamoyl-1-phenylpyrazol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 167920055
ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate
CID 97158585
3-[1-(5-methylsulfanylfuran-2-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
CID 128991468
1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane
CID 133394967
3-(4-carbamoyl-1-phenylpyrazol-3-yl)-N-[(3-hydroxyphenyl)methyl]piperidine-1-carboxamide
CID 128993642
(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 99808444
methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
CID 133398941
3-[(3S)-1-(3-aminopyrazine-2-carbonyl)piperidin-3-yl]-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 129323530
4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 114422330

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide (CID 129324520) is 3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide is Cc1ccnc(N2CCC[C@@H](c3nn(-c4ccccc4)cc3C(N)=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is NZKOUISZRIBWMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-14-9-10-23-21(19(14)27(29)30)25-11-5-6-15(12-25)18-17(20(22)28)13-26(24-18)16-7-3-2-4-8-16/h2-4,7-10,13,15H,5-6,11-12H2,1H3,(H2,22,28)/t15-/m1/s1.
What are the key properties of 3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?
3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 129324520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).