ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate

C24H32N6O6 — CID 3797657

IUPACethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)c2c([N+](=O)[O-])c(C)nn2CC)CCNCC1
InChIInChI=1S/C24H32N6O6/c1-4-29-20(19(30(34)35)16(3)28-29)21(31)27-24(11-13-25-14-12-24)23(33)26-18(22(32)36-5-2)15-17-9-7-6-8-10-17/h6-10,18,25H,4-5,11-15H2,1-3H3,(H,26,33)(H,27,31)
InChIKeyLLSSETKHADBVTG-UHFFFAOYSA-N
MW500.56 g/mol
LogP1.26
Rot. Bonds10

About ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate

ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 3797657) has the molecular formula C24H32N6O6 and a molecular weight of 500.56 g/mol. Its IUPAC name is ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID3797657
Molecular FormulaC24H32N6O6
Molecular Weight500.56 g/mol
Exact Mass500.24
IUPAC Nameethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)c2c([N+](=O)[O-])c(C)nn2CC)CCNCC1
InChIInChI=1S/C24H32N6O6/c1-4-29-20(19(30(34)35)16(3)28-29)21(31)27-24(11-13-25-14-12-24)23(33)26-18(22(32)36-5-2)15-17-9-7-6-8-10-17/h6-10,18,25H,4-5,11-15H2,1-3H3,(H,26,33)(H,27,31)
InChIKeyLLSSETKHADBVTG-UHFFFAOYSA-N
XLogP1.26
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 51.26
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate (CID 3797657) is ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)c2c([N+](=O)[O-])c(C)nn2CC)CCNCC1.
What is the InChIKey of ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is LLSSETKHADBVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6/c1-4-29-20(19(30(34)35)16(3)28-29)21(31)27-24(11-13-25-14-12-24)23(33)26-18(22(32)36-5-2)15-17-9-7-6-8-10-17/h6-10,18,25H,4-5,11-15H2,1-3H3,(H,26,33)(H,27,31).
What are the key properties of ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate?
ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 500.56 g/mol, XLogP of 1.26, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(1-ethyl-3-methyl-4-nitropyrazole-5-carbonyl)amino]piperidine-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3797657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).