ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate

C29H28ClN5O4 — CID 46093333

IUPACethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cccnc4Cl)CC3)cc2)n(-c2ccccc2OC)n1
InChIInChI=1S/C29H28ClN5O4/c1-3-39-29(37)23-19-25(35(32-23)24-8-4-5-9-26(24)38-2)20-10-12-21(13-11-20)33-15-17-34(18-16-33)28(36)22-7-6-14-31-27(22)30/h4-14,19H,3,15-18H2,1-2H3
InChIKeyMEJQONHHCUZCJJ-UHFFFAOYSA-N
MW546.03 g/mol
LogP4.74
Rot. Bonds7

About ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate

ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 46093333) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID46093333
Molecular FormulaC29H28ClN5O4
Molecular Weight546.03 g/mol
Exact Mass545.18
IUPAC Nameethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cccnc4Cl)CC3)cc2)n(-c2ccccc2OC)n1
InChIInChI=1S/C29H28ClN5O4/c1-3-39-29(37)23-19-25(35(32-23)24-8-4-5-9-26(24)38-2)20-10-12-21(13-11-20)33-15-17-34(18-16-33)28(36)22-7-6-14-31-27(22)30/h4-14,19H,3,15-18H2,1-2H3
InChIKeyMEJQONHHCUZCJJ-UHFFFAOYSA-N
XLogP4.74
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.03
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate with MolForge

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Related Compounds

CID 24981081
CID 24981081
CID 2319271
CID 2319271
CID 16023835
CID 16023835
CID 16349585
CID 16349585
CID 156136266
CID 156136266
CID 156136295
CID 156136295
CID 156136371
CID 156136371
CID 86574308
CID 86574308
CID 71793942
CID 71793942
CID 71793943
CID 71793943
CID 46093280
CID 46093280
CID 46093319
CID 46093319

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate (CID 46093333) is ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cccnc4Cl)CC3)cc2)n(-c2ccccc2OC)n1.
What is the InChIKey of ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is MEJQONHHCUZCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-3-39-29(37)23-19-25(35(32-23)24-8-4-5-9-26(24)38-2)20-10-12-21(13-11-20)33-15-17-34(18-16-33)28(36)22-7-6-14-31-27(22)30/h4-14,19H,3,15-18H2,1-2H3.
What are the key properties of ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 546.03 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46093333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).