2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide

C17H22N8O3 — CID 19515874

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide
SMILESCCn1ncc(Cn2cc(NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cn2)c1C
InChIInChI=1S/C17H22N8O3/c1-5-23-12(3)14(6-19-23)8-22-9-15(7-18-22)20-16(26)10-24-13(4)17(25(27)28)11(2)21-24/h6-7,9H,5,8,10H2,1-4H3,(H,20,26)
InChIKeyPUJXMSFLFITBLT-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.82
Rot. Bonds7

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide (PubChem CID 19515874) has the molecular formula C17H22N8O3 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide
PubChem CID19515874
Molecular FormulaC17H22N8O3
Molecular Weight386.42 g/mol
Exact Mass386.18
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide
SMILESCCn1ncc(Cn2cc(NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cn2)c1C
InChIInChI=1S/C17H22N8O3/c1-5-23-12(3)14(6-19-23)8-22-9-15(7-18-22)20-16(26)10-24-13(4)17(25(27)28)11(2)21-24/h6-7,9H,5,8,10H2,1-4H3,(H,20,26)
InChIKeyPUJXMSFLFITBLT-UHFFFAOYSA-N
XLogP1.82
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19395788
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32604098
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19410356
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19515876
1-ethyl-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19476569
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19487111
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511164
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19531003
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539280
1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19529260

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide (CID 19515874) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide is CCn1ncc(Cn2cc(NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cn2)c1C.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide?
The InChIKey is PUJXMSFLFITBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O3/c1-5-23-12(3)14(6-19-23)8-22-9-15(7-18-22)20-16(26)10-24-13(4)17(25(27)28)11(2)21-24/h6-7,9H,5,8,10H2,1-4H3,(H,20,26).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide has a molecular weight of 386.42 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19515874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).