ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate

C27H25ClN6O3 — CID 46093315

IUPACethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C27H25ClN6O3/c1-2-37-27(36)22-17-23(34(31-22)25-5-3-4-12-29-25)19-6-9-21(10-7-19)32-13-15-33(16-14-32)26(35)20-8-11-24(28)30-18-20/h3-12,17-18H,2,13-16H2,1H3
InChIKeyGCNZZKWQVSXCAO-UHFFFAOYSA-N
MW516.99 g/mol
LogP4.12
Rot. Bonds6

About ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate

ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 46093315) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID46093315
Molecular FormulaC27H25ClN6O3
Molecular Weight516.99 g/mol
Exact Mass516.17
IUPAC Nameethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C27H25ClN6O3/c1-2-37-27(36)22-17-23(34(31-22)25-5-3-4-12-29-25)19-6-9-21(10-7-19)32-13-15-33(16-14-32)26(35)20-8-11-24(28)30-18-20/h3-12,17-18H,2,13-16H2,1H3
InChIKeyGCNZZKWQVSXCAO-UHFFFAOYSA-N
XLogP4.12
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (CID 46093315) is ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)cc2)n(-c2ccccn2)n1.
What is the InChIKey of ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is GCNZZKWQVSXCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c1-2-37-27(36)22-17-23(34(31-22)25-5-3-4-12-29-25)19-6-9-21(10-7-19)32-13-15-33(16-14-32)26(35)20-8-11-24(28)30-18-20/h3-12,17-18H,2,13-16H2,1H3.
What are the key properties of ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 516.99 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46093315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).