5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide

C11H9Cl3N4O4 — CID 15422050

IUPAC5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide
SMILESNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1(O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl3N4O4/c12-11(13,14)10(20)5-8(16-17(10)9(15)19)6-1-3-7(4-2-6)18(21)22/h1-4,20H,5H2,(H2,15,19)
InChIKeyGSDMXKHJZKXPMP-UHFFFAOYSA-N
MW367.58 g/mol
LogP2.14
Rot. Bonds2

About 5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide

5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide (PubChem CID 15422050) has the molecular formula C11H9Cl3N4O4 and a molecular weight of 367.58 g/mol. Its IUPAC name is 5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide
PubChem CID15422050
Molecular FormulaC11H9Cl3N4O4
Molecular Weight367.58 g/mol
Exact Mass365.97
IUPAC Name5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide
SMILESNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1(O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl3N4O4/c12-11(13,14)10(20)5-8(16-17(10)9(15)19)6-1-3-7(4-2-6)18(21)22/h1-4,20H,5H2,(H2,15,19)
InChIKeyGSDMXKHJZKXPMP-UHFFFAOYSA-N
XLogP2.14
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.58
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 1095421
3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carbothioamide
CID 15422052
[(5R)-5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 1369065
[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
CID 2869187
1-hydroxy-4-(4-nitrophenyl)pyridin-1-ium
CID 23422057
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2885036
[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 45133809
methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371696
[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 7284964
[(5S)-3-[(2R)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057431
[(5R)-3-[(2S)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057434
1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 1368244

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide?
The IUPAC name of 5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide (CID 15422050) is 5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide.
What is the SMILES notation for 5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide?
The canonical SMILES for 5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide is NC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1(O)C(Cl)(Cl)Cl.
What is the InChIKey of 5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide?
The InChIKey is GSDMXKHJZKXPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N4O4/c12-11(13,14)10(20)5-8(16-17(10)9(15)19)6-1-3-7(4-2-6)18(21)22/h1-4,20H,5H2,(H2,15,19).
What are the key properties of 5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide?
5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide has a molecular weight of 367.58 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(4-nitrophenyl)-5-(trichloromethyl)-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 15422050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).