1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide

C17H13N5O6 — CID 175087835

IUPAC1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide
SMILESCOc1ccccc1-c1ccc([N+](=O)[O-])c(-n2cc([N+](=O)[O-])c(C(N)=O)n2)c1
InChIInChI=1S/C17H13N5O6/c1-28-15-5-3-2-4-11(15)10-6-7-12(21(24)25)13(8-10)20-9-14(22(26)27)16(19-20)17(18)23/h2-9H,1H3,(H2,18,23)
InChIKeyVTBVDWRSKFIPFM-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.46
Rot. Bonds6

About 1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide

1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide (PubChem CID 175087835) has the molecular formula C17H13N5O6 and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide
PubChem CID175087835
Molecular FormulaC17H13N5O6
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC Name1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide
SMILESCOc1ccccc1-c1ccc([N+](=O)[O-])c(-n2cc([N+](=O)[O-])c(C(N)=O)n2)c1
InChIInChI=1S/C17H13N5O6/c1-28-15-5-3-2-4-11(15)10-6-7-12(21(24)25)13(8-10)20-9-14(22(26)27)16(19-20)17(18)23/h2-9H,1H3,(H2,18,23)
InChIKeyVTBVDWRSKFIPFM-UHFFFAOYSA-N
XLogP2.46
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide
CID 174496399
2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene
CID 176548422
1-(3-bromophenyl)-4-nitropyrazole-3-carboxamide
CID 138694686
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
2-(2-methoxyphenyl)imidazo[1,2-a]pyridine;2,4,6-trinitrophenol
CID 19234050
2-fluoro-5-(2-methoxyphenyl)-3-nitrobenzoic acid
CID 171121619
1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
CID 58234886
1-(4,5-dimethoxy-2-nitrophenyl)pyrazole
CID 83008145
2-methoxy-4-[(Z)-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 136781721
4-methoxy-2-(2-methoxyphenyl)-5-nitrobenzoic acid
CID 19604448
4-bromo-1-(2-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818684

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide (CID 175087835) is 1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide is COc1ccccc1-c1ccc([N+](=O)[O-])c(-n2cc([N+](=O)[O-])c(C(N)=O)n2)c1.
What is the InChIKey of 1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is VTBVDWRSKFIPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O6/c1-28-15-5-3-2-4-11(15)10-6-7-12(21(24)25)13(8-10)20-9-14(22(26)27)16(19-20)17(18)23/h2-9H,1H3,(H2,18,23).
What are the key properties of 1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide?
1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 383.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 175087835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).