ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C20H28N8O6 — CID 19530718

IUPACethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)Cn3nc(C)cc3[N+](=O)[O-])c(C)n2)CC1
InChIInChI=1S/C20H28N8O6/c1-5-34-20(31)25-8-6-24(7-9-25)19(30)15(4)26-11-16(14(3)23-26)21-17(29)12-27-18(28(32)33)10-13(2)22-27/h10-11,15H,5-9,12H2,1-4H3,(H,21,29)
InChIKeySFRMFAGIQXLOEC-UHFFFAOYSA-N
MW476.49 g/mol
LogP1.11
Rot. Bonds7

About ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19530718) has the molecular formula C20H28N8O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19530718
Molecular FormulaC20H28N8O6
Molecular Weight476.49 g/mol
Exact Mass476.21
IUPAC Nameethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)Cn3nc(C)cc3[N+](=O)[O-])c(C)n2)CC1
InChIInChI=1S/C20H28N8O6/c1-5-34-20(31)25-8-6-24(7-9-25)19(30)15(4)26-11-16(14(3)23-26)21-17(29)12-27-18(28(32)33)10-13(2)22-27/h10-11,15H,5-9,12H2,1-4H3,(H,21,29)
InChIKeySFRMFAGIQXLOEC-UHFFFAOYSA-N
XLogP1.11
TPSA157.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

ethyl 4-[2-[3-methyl-4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19522677
ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19522064
ethyl 4-[2-[4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19529255
ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19517364
ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19540018
ethyl 4-[2-[4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19567974
ethyl 4-[2-[3-methyl-4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19564194
ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341058
ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340994
ethyl 4-[2-[4-[(2,5-dimethylbenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341042
ethyl 4-[2-[3-methyl-4-[[3-[(4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341008
ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19271619

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19530718) is ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)Cn3nc(C)cc3[N+](=O)[O-])c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is SFRMFAGIQXLOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O6/c1-5-34-20(31)25-8-6-24(7-9-25)19(30)15(4)26-11-16(14(3)23-26)21-17(29)12-27-18(28(32)33)10-13(2)22-27/h10-11,15H,5-9,12H2,1-4H3,(H,21,29).
What are the key properties of ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 476.49 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19530718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).