[(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone

C17H16N4O4 — CID 797453

IUPAC[(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@](O)(c2ccncc2)C1
InChIInChI=1S/C17H16N4O4/c1-2-14-11-17(23,13-7-9-18-10-8-13)20(19-14)16(22)12-3-5-15(6-4-12)21(24)25/h3-10,23H,2,11H2,1H3/t17-/m0/s1
InChIKeyRLMRJGBZNPAVNP-KRWDZBQOSA-N
MW340.34 g/mol
LogP2.45
Rot. Bonds4

About [(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone

[(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 797453) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is [(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID797453
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name[(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@](O)(c2ccncc2)C1
InChIInChI=1S/C17H16N4O4/c1-2-14-11-17(23,13-7-9-18-10-8-13)20(19-14)16(22)12-3-5-15(6-4-12)21(24)25/h3-10,23H,2,11H2,1H3/t17-/m0/s1
InChIKeyRLMRJGBZNPAVNP-KRWDZBQOSA-N
XLogP2.45
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.45
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

[(5R)-3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 713961
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2885036
(4-bromophenyl)-(3-ethyl-5-hydroxy-5-pyridin-3-yl-4H-pyrazol-1-yl)methanone
CID 3141319
(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone
CID 3107185
[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 45133809
(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40581382
[(5S)-5-hydroxy-3-methyl-5-pyridin-4-yl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 768635
(4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone
CID 3107201
[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1142415
[5-(4-ethylphenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 23962510
[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 571576
(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
CID 40513548

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (CID 797453) is [(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is CCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@](O)(c2ccncc2)C1.
What is the InChIKey of [(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is RLMRJGBZNPAVNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-2-14-11-17(23,13-7-9-18-10-8-13)20(19-14)16(22)12-3-5-15(6-4-12)21(24)25/h3-10,23H,2,11H2,1H3/t17-/m0/s1.
What are the key properties of [(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
[(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 340.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 797453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).