ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C24H32N10O6 — CID 19265062

IUPACethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccn(Cn4nc(C)c([N+](=O)[O-])c4C)n3)c(C)n2)CC1
InChIInChI=1S/C24H32N10O6/c1-6-40-24(37)30-11-9-29(10-12-30)23(36)18(5)32-13-20(15(2)26-32)25-22(35)19-7-8-31(28-19)14-33-17(4)21(34(38)39)16(3)27-33/h7-8,13,18H,6,9-12,14H2,1-5H3,(H,25,35)
InChIKeyVTKLGTAESZPVFY-UHFFFAOYSA-N
MW556.58 g/mol
LogP1.73
Rot. Bonds8

About ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19265062) has the molecular formula C24H32N10O6 and a molecular weight of 556.58 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19265062
Molecular FormulaC24H32N10O6
Molecular Weight556.58 g/mol
Exact Mass556.25
IUPAC Nameethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccn(Cn4nc(C)c([N+](=O)[O-])c4C)n3)c(C)n2)CC1
InChIInChI=1S/C24H32N10O6/c1-6-40-24(37)30-11-9-29(10-12-30)23(36)18(5)32-13-20(15(2)26-32)25-22(35)19-7-8-31(28-19)14-33-17(4)21(34(38)39)16(3)27-33/h7-8,13,18H,6,9-12,14H2,1-5H3,(H,25,35)
InChIKeyVTKLGTAESZPVFY-UHFFFAOYSA-N
XLogP1.73
TPSA175.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19265062) is ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccn(Cn4nc(C)c([N+](=O)[O-])c4C)n3)c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is VTKLGTAESZPVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N10O6/c1-6-40-24(37)30-11-9-29(10-12-30)23(36)18(5)32-13-20(15(2)26-32)25-22(35)19-7-8-31(28-19)14-33-17(4)21(34(38)39)16(3)27-33/h7-8,13,18H,6,9-12,14H2,1-5H3,(H,25,35).
What are the key properties of ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 556.58 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19265062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).