N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide

C13H13IN4O4 — CID 19476108

IUPACN-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(I)cnn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13IN4O4/c1-3-22-8-4-5-10(11(6-8)18(20)21)16-13(19)12-9(14)7-15-17(12)2/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyOGGQHSHHBAOSEO-UHFFFAOYSA-N
MW416.18 g/mol
LogP2.58
Rot. Bonds5

About N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide

N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide (PubChem CID 19476108) has the molecular formula C13H13IN4O4 and a molecular weight of 416.18 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide
PubChem CID19476108
Molecular FormulaC13H13IN4O4
Molecular Weight416.18 g/mol
Exact Mass416.00
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(I)cnn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13IN4O4/c1-3-22-8-4-5-10(11(6-8)18(20)21)16-13(19)12-9(14)7-15-17(12)2/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyOGGQHSHHBAOSEO-UHFFFAOYSA-N
XLogP2.58
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.18
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475048
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide
CID 23740238
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
N-(4-ethoxy-2-nitrophenyl)-3,4-dimethylbenzamide
CID 3375045
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide
CID 19507397
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348
N-(4-ethoxy-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19416918

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide (CID 19476108) is N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide is CCOc1ccc(NC(=O)c2c(I)cnn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide?
The InChIKey is OGGQHSHHBAOSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4O4/c1-3-22-8-4-5-10(11(6-8)18(20)21)16-13(19)12-9(14)7-15-17(12)2/h4-7H,3H2,1-2H3,(H,16,19).
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide?
N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide has a molecular weight of 416.18 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19476108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).