N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

C18H16N4O4 — CID 19477769

IUPACN-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H16N4O4/c1-11-17(12(2)21(20-11)13-6-4-3-5-7-13)18(24)19-15-10-14(22(25)26)8-9-16(15)23/h3-10,23H,1-2H3,(H,19,24)
InChIKeyDOFIQJCIENZAMX-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.36
Rot. Bonds4

About N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 19477769) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID19477769
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC NameN-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H16N4O4/c1-11-17(12(2)21(20-11)13-6-4-3-5-7-13)18(24)19-15-10-14(22(25)26)8-9-16(15)23/h3-10,23H,1-2H3,(H,19,24)
InChIKeyDOFIQJCIENZAMX-UHFFFAOYSA-N
XLogP3.36
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

N-(2-hydroxyphenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19472293
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714
5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
N-(2,5-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26244719
N-(5-chloro-2-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19472297
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(2-methoxy-5-nitroanilino)acetamide
CID 33174022
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 21369267
N-(2-hydroxy-5-nitrophenyl)-2-methylpyridine-3-carboxamide
CID 103863225
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266379
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477603

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (CID 19477769) is N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is DOFIQJCIENZAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-11-17(12(2)21(20-11)13-6-4-3-5-7-13)18(24)19-15-10-14(22(25)26)8-9-16(15)23/h3-10,23H,1-2H3,(H,19,24).
What are the key properties of N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 352.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19477769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).