3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide

C21H20FN5O3 — CID 129323533

IUPAC3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
SMILESNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H20FN5O3/c22-15-8-9-18(19(11-15)27(29)30)25-10-4-5-14(12-25)20-17(21(23)28)13-26(24-20)16-6-2-1-3-7-16/h1-3,6-9,11,13-14H,4-5,10,12H2,(H2,23,28)/t14-/m1/s1
InChIKeyBNBZIHLQYUWGRW-CQSZACIVSA-N
MW409.42 g/mol
LogP3.40
Rot. Bonds5

About 3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide

3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 129323533) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
PubChem CID129323533
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
SMILESNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H20FN5O3/c22-15-8-9-18(19(11-15)27(29)30)25-10-4-5-14(12-25)20-17(21(23)28)13-26(24-20)16-6-2-1-3-7-16/h1-3,6-9,11,13-14H,4-5,10,12H2,(H2,23,28)/t14-/m1/s1
InChIKeyBNBZIHLQYUWGRW-CQSZACIVSA-N
XLogP3.40
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.40
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

3-[(3R)-1-(4-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
CID 129324520
3-(4-carbamoyl-1-phenylpyrazol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 167920055
3-[1-(5-methylsulfanylfuran-2-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
CID 128991468
3-(4-carbamoyl-1-phenylpyrazol-3-yl)-N-[(3-hydroxyphenyl)methyl]piperidine-1-carboxamide
CID 128993642
4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide
CID 9107897
[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 56805196
N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274957
[3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone
CID 97014629
1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352
1-(4-fluoro-2-nitrophenyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 49431535
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
1-(4-fluoro-2-nitrophenyl)azetidin-3-amine
CID 65249693

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide (CID 129323533) is 3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide is NC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(c2ccc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is BNBZIHLQYUWGRW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20FN5O3/c22-15-8-9-18(19(11-15)27(29)30)25-10-4-5-14(12-25)20-17(21(23)28)13-26(24-20)16-6-2-1-3-7-16/h1-3,6-9,11,13-14H,4-5,10,12H2,(H2,23,28)/t14-/m1/s1.
What are the key properties of 3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?
3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 129323533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).