ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate

C27H24N4O5 — CID 92820852

IUPACethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)[C@H](OC(C)=O)c3ccccc3)c2)n(-c2ccccn2)n1
InChIInChI=1S/C27H24N4O5/c1-3-35-27(34)22-17-23(31(30-22)24-14-7-8-15-28-24)20-12-9-13-21(16-20)29-26(33)25(36-18(2)32)19-10-5-4-6-11-19/h4-17,25H,3H2,1-2H3,(H,29,33)/t25-/m1/s1
InChIKeyLEIRXPSVWAYKPD-RUZDIDTESA-N
MW484.51 g/mol
LogP4.35
Rot. Bonds8

About ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate

ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 92820852) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID92820852
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Nameethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)[C@H](OC(C)=O)c3ccccc3)c2)n(-c2ccccn2)n1
InChIInChI=1S/C27H24N4O5/c1-3-35-27(34)22-17-23(31(30-22)24-14-7-8-15-28-24)20-12-9-13-21(16-20)29-26(33)25(36-18(2)32)19-10-5-4-6-11-19/h4-17,25H,3H2,1-2H3,(H,29,33)/t25-/m1/s1
InChIKeyLEIRXPSVWAYKPD-RUZDIDTESA-N
XLogP4.35
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46094237
ethyl 5-[3-[(3-methoxybenzoyl)amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46094004
ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46094175
ethyl 1-(4-methoxyphenyl)-5-[3-(2-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094327
ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094326
ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92771184
ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094333
ethyl 5-(5-phenylmethoxy-2-pyridinyl)-1-pyridin-2-ylpyrazole-3-carboxylate
CID 23143493
ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92769830
ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094332
ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999
ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46093303

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (CID 92820852) is ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)[C@H](OC(C)=O)c3ccccc3)c2)n(-c2ccccn2)n1.
What is the InChIKey of ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is LEIRXPSVWAYKPD-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24N4O5/c1-3-35-27(34)22-17-23(31(30-22)24-14-7-8-15-28-24)20-12-9-13-21(16-20)29-26(33)25(36-18(2)32)19-10-5-4-6-11-19/h4-17,25H,3H2,1-2H3,(H,29,33)/t25-/m1/s1.
What are the key properties of ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 484.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 92820852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).