3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide

C15H17N5O5 — CID 121092131

IUPAC3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)N(C)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N5O5/c1-18(15(22)12-8-19(2)17-14(12)25-3)9-13(21)16-10-5-4-6-11(7-10)20(23)24/h4-8H,9H2,1-3H3,(H,16,21)
InChIKeyOPDFLQUVRWBWIB-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.05
Rot. Bonds6

About 3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide

3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide (PubChem CID 121092131) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide
PubChem CID121092131
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)N(C)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N5O5/c1-18(15(22)12-8-19(2)17-14(12)25-3)9-13(21)16-10-5-4-6-11(7-10)20(23)24/h4-8H,9H2,1-3H3,(H,16,21)
InChIKeyOPDFLQUVRWBWIB-UHFFFAOYSA-N
XLogP1.05
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-acetylanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092150
N-[2-(3-cyanoanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092284
N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092174
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092232
N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092143
N-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092184
N-[2-(4-cyanoanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092285
ethyl 4-[[2-[(3-methoxy-1-methylpyrazole-4-carbonyl)-methylamino]acetyl]amino]benzoate
CID 121092151
N-(3,4-dichlorophenyl)-2-[methyl-[(3-nitrophenyl)carbamoyl]amino]acetamide
CID 31680461
3-methoxy-N,1-dimethyl-N-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrazole-4-carboxamide
CID 121092202
N-(4-methoxyphenyl)-2-[methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]acetamide
CID 2658350
N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
CID 121092168

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide (CID 121092131) is 3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide is COc1nn(C)cc1C(=O)N(C)CC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The InChIKey is OPDFLQUVRWBWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-18(15(22)12-8-19(2)17-14(12)25-3)9-13(21)16-10-5-4-6-11(7-10)20(23)24/h4-8H,9H2,1-3H3,(H,16,21).
What are the key properties of 3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide?
3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide has a molecular weight of 347.33 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121092131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).