4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide

C12H11IN4O4 — CID 19261946

IUPAC4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1nn(C)cc1I
InChIInChI=1S/C12H11IN4O4/c1-16-6-8(13)11(15-16)12(18)14-9-4-3-7(17(19)20)5-10(9)21-2/h3-6H,1-2H3,(H,14,18)
InChIKeyKVRHUKKFNRPTAT-UHFFFAOYSA-N
MW402.15 g/mol
LogP2.19
Rot. Bonds4

About 4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide

4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide (PubChem CID 19261946) has the molecular formula C12H11IN4O4 and a molecular weight of 402.15 g/mol. Its IUPAC name is 4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide
PubChem CID19261946
Molecular FormulaC12H11IN4O4
Molecular Weight402.15 g/mol
Exact Mass401.98
IUPAC Name4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1nn(C)cc1I
InChIInChI=1S/C12H11IN4O4/c1-16-6-8(13)11(15-16)12(18)14-9-4-3-7(17(19)20)5-10(9)21-2/h3-6H,1-2H3,(H,14,18)
InChIKeyKVRHUKKFNRPTAT-UHFFFAOYSA-N
XLogP2.19
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.15
LogP ≤ 52.19
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

2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
1-ethyl-N-(2-methoxy-4-nitrophenyl)pyrazole-4-carboxamide
CID 19281013
2-(difluoromethyl)-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19506795
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267039
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
CID 3643668
N-(2-methoxy-4-nitrophenyl)-4,6-dimethylpyridine-2-carboxamide
CID 19224349
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
4-amino-N-(2-methoxy-4-methylphenyl)-1-methylpyrazole-3-carboxamide
CID 65354104
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide (CID 19261946) is 4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1nn(C)cc1I.
What is the InChIKey of 4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is KVRHUKKFNRPTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4O4/c1-16-6-8(13)11(15-16)12(18)14-9-4-3-7(17(19)20)5-10(9)21-2/h3-6H,1-2H3,(H,14,18).
What are the key properties of 4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide?
4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 402.15 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19261946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).