N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide

C16H20N4O4 — CID 110002007

IUPACN-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
SMILESCCC(C)(CCO)NC(=O)c1ccn(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C16H20N4O4/c1-3-16(2,9-11-21)17-15(22)12-8-10-19(18-12)13-6-4-5-7-14(13)20(23)24/h4-8,10,21H,3,9,11H2,1-2H3,(H,17,22)
InChIKeyQEPTUDKCSRBJAO-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.06
Rot. Bonds7

About N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide

N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 110002007) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
PubChem CID110002007
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC NameN-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
SMILESCCC(C)(CCO)NC(=O)c1ccn(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C16H20N4O4/c1-3-16(2,9-11-21)17-15(22)12-8-10-19(18-12)13-6-4-5-7-14(13)20(23)24/h4-8,10,21H,3,9,11H2,1-2H3,(H,17,22)
InChIKeyQEPTUDKCSRBJAO-UHFFFAOYSA-N
XLogP2.06
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.06
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

N-(2-amino-2-oxoethyl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 64590610
1-(2-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide
CID 106327801
1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 64590411
4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120689207
N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 111459399
N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 166393655
N-[1-(2-nitrophenyl)pyrazol-3-yl]acetamide
CID 14615576
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 103946043
4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120688303
N-(1-chloro-3-methylpentan-3-yl)-1-methylpyrazole-3-carboxamide
CID 106168564
N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide
CID 64557384
1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide
CID 106327787

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide (CID 110002007) is N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide is CCC(C)(CCO)NC(=O)c1ccn(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is QEPTUDKCSRBJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-3-16(2,9-11-21)17-15(22)12-8-10-19(18-12)13-6-4-5-7-14(13)20(23)24/h4-8,10,21H,3,9,11H2,1-2H3,(H,17,22).
What are the key properties of N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide?
N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 110002007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).