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

C29H29N5O4 — CID 46084973

IUPACethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)COc4ccccc4)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C29H29N5O4/c1-2-37-29(36)25-20-26(34(31-25)27-10-6-7-15-30-27)22-11-13-23(14-12-22)32-16-18-33(19-17-32)28(35)21-38-24-8-4-3-5-9-24/h3-15,20H,2,16-19,21H2,1H3
InChIKeyMPFHXVKEAYQSNF-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.84
Rot. Bonds8

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

ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 46084973) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID46084973
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Nameethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)COc4ccccc4)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C29H29N5O4/c1-2-37-29(36)25-20-26(34(31-25)27-10-6-7-15-30-27)22-11-13-23(14-12-22)32-16-18-33(19-17-32)28(35)21-38-24-8-4-3-5-9-24/h3-15,20H,2,16-19,21H2,1H3
InChIKeyMPFHXVKEAYQSNF-UHFFFAOYSA-N
XLogP3.84
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46093342
ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46093303
ethyl 5-[4-[4-(2-acetyloxyacetyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46093283
1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 90507824
ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46085856
ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46109412
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907
1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 90507835
ethyl 5-(5-phenylmethoxy-2-pyridinyl)-1-pyridin-2-ylpyrazole-3-carboxylate
CID 23143493
ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate
CID 18579849
ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46084939
1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone
CID 113079057

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (CID 46084973) is ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)COc4ccccc4)CC3)cc2)n(-c2ccccn2)n1.
What is the InChIKey of ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is MPFHXVKEAYQSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-2-37-29(36)25-20-26(34(31-25)27-10-6-7-15-30-27)22-11-13-23(14-12-22)32-16-18-33(19-17-32)28(35)21-38-24-8-4-3-5-9-24/h3-15,20H,2,16-19,21H2,1H3.
What are the key properties of ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 3.84, 8 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-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46084973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).