ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate

C19H24N6O5 — CID 56541279

IUPACethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H24N6O5/c1-3-30-19(27)16-12-20-22(2)18(16)21-17(26)13-23-8-10-24(11-9-23)14-4-6-15(7-5-14)25(28)29/h4-7,12H,3,8-11,13H2,1-2H3,(H,21,26)
InChIKeyXZCMGIGPKOZJIL-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.27
Rot. Bonds7

About ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate

ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate (PubChem CID 56541279) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
PubChem CID56541279
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Nameethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H24N6O5/c1-3-30-19(27)16-12-20-22(2)18(16)21-17(26)13-23-8-10-24(11-9-23)14-4-6-15(7-5-14)25(28)29/h4-7,12H,3,8-11,13H2,1-2H3,(H,21,26)
InChIKeyXZCMGIGPKOZJIL-UHFFFAOYSA-N
XLogP1.27
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541312
ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate
CID 56538923
ethyl 5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 19515846
N-(5-chloro-2-pyridinyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198595
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 56540930
ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541036
ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 110459593
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate (CID 56541279) is ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate?
The InChIKey is XZCMGIGPKOZJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-3-30-19(27)16-12-20-22(2)18(16)21-17(26)13-23-8-10-24(11-9-23)14-4-6-15(7-5-14)25(28)29/h4-7,12H,3,8-11,13H2,1-2H3,(H,21,26).
What are the key properties of ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 56541279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).