2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide

C14H16N4O4 — CID 86816344

IUPAC2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)c(C)c1CNC(=O)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H16N4O4/c1-8-12(9(2)17(3)16-8)7-15-14(20)11-5-4-10(18(21)22)6-13(11)19/h4-6,19H,7H2,1-3H3,(H,15,20)
InChIKeyGJKUSRJZCHAVDG-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.58
Rot. Bonds4

About 2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide

2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide (PubChem CID 86816344) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
PubChem CID86816344
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)c(C)c1CNC(=O)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H16N4O4/c1-8-12(9(2)17(3)16-8)7-15-14(20)11-5-4-10(18(21)22)6-13(11)19/h4-6,19H,7H2,1-3H3,(H,15,20)
InChIKeyGJKUSRJZCHAVDG-UHFFFAOYSA-N
XLogP1.58
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
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

2-hydroxy-5-iodo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 103713370
2-amino-4-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 79225523
1-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19282125
3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717912
5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78990691
2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952904
2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717728
2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 60645859
(E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 9116933
4-iodo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 79036409
5-hydroxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 79038700
3-amino-2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 115930594

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide (CID 86816344) is 2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide is Cc1nn(C)c(C)c1CNC(=O)c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is GJKUSRJZCHAVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-8-12(9(2)17(3)16-8)7-15-14(20)11-5-4-10(18(21)22)6-13(11)19/h4-6,19H,7H2,1-3H3,(H,15,20).
What are the key properties of 2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 304.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 86816344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).