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

C27H33N5O3 — CID 46093303

IUPACethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)C(CC)CC)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C27H33N5O3/c1-4-20(5-2)26(33)31-17-15-30(16-18-31)22-12-10-21(11-13-22)24-19-23(27(34)35-6-3)29-32(24)25-9-7-8-14-28-25/h7-14,19-20H,4-6,15-18H2,1-3H3
InChIKeyLFLYZGSIGOGTBP-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.20
Rot. Bonds8

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

ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 46093303) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID46093303
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Nameethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)C(CC)CC)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C27H33N5O3/c1-4-20(5-2)26(33)31-17-15-30(16-18-31)22-12-10-21(11-13-22)24-19-23(27(34)35-6-3)29-32(24)25-9-7-8-14-28-25/h7-14,19-20H,4-6,15-18H2,1-3H3
InChIKeyLFLYZGSIGOGTBP-UHFFFAOYSA-N
XLogP4.20
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46084973
ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46093342
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
ethyl 5-[4-[4-(2-acetyloxyacetyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46093283
ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46084939
ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46085923
ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46093406
ethyl 5-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46084934
ethyl 5-(5-phenylmethoxy-2-pyridinyl)-1-pyridin-2-ylpyrazole-3-carboxylate
CID 23143493
ethyl 5-[4-[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093332
ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46093276

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (CID 46093303) is ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)C(CC)CC)CC3)cc2)n(-c2ccccn2)n1.
What is the InChIKey of ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is LFLYZGSIGOGTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-4-20(5-2)26(33)31-17-15-30(16-18-31)22-12-10-21(11-13-22)24-19-23(27(34)35-6-3)29-32(24)25-9-7-8-14-28-25/h7-14,19-20H,4-6,15-18H2,1-3H3.
What are the key properties of ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46093303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).