ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C19H19ClN6O7 — CID 24751848

IUPACethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)c(Cl)c1
InChIInChI=1S/C19H19ClN6O7/c1-2-33-18(27)12-7-16(20)17(21-11-12)23-3-5-24(6-4-23)19(28)22-13-8-14(25(29)30)10-15(9-13)26(31)32/h7-11H,2-6H2,1H3,(H,22,28)
InChIKeyWNUFUGJJWQGVCD-UHFFFAOYSA-N
MW478.85 g/mol
LogP3.08
Rot. Bonds6

About ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751848) has the molecular formula C19H19ClN6O7 and a molecular weight of 478.85 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751848
Molecular FormulaC19H19ClN6O7
Molecular Weight478.85 g/mol
Exact Mass478.10
IUPAC Nameethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)c(Cl)c1
InChIInChI=1S/C19H19ClN6O7/c1-2-33-18(27)12-7-16(20)17(21-11-12)23-3-5-24(6-4-23)19(28)22-13-8-14(25(29)30)10-15(9-13)26(31)32/h7-11H,2-6H2,1H3,(H,22,28)
InChIKeyWNUFUGJJWQGVCD-UHFFFAOYSA-N
XLogP3.08
TPSA161.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.85
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24751848) is ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is WNUFUGJJWQGVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O7/c1-2-33-18(27)12-7-16(20)17(21-11-12)23-3-5-24(6-4-23)19(28)22-13-8-14(25(29)30)10-15(9-13)26(31)32/h7-11H,2-6H2,1H3,(H,22,28).
What are the key properties of ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 478.85 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(3,5-dinitrophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).