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

C30H30N6O4 — CID 46093394

IUPACethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(NC(C)=O)cc4)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C30H30N6O4/c1-3-40-30(39)26-20-27(36(33-26)28-6-4-5-15-31-28)22-9-13-25(14-10-22)34-16-18-35(19-17-34)29(38)23-7-11-24(12-8-23)32-21(2)37/h4-15,20H,3,16-19H2,1-2H3,(H,32,37)
InChIKeyOLKXLRTYVKJIAN-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.03
Rot. Bonds7

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

ethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 46093394) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is ethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID46093394
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Nameethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(NC(C)=O)cc4)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C30H30N6O4/c1-3-40-30(39)26-20-27(36(33-26)28-6-4-5-15-31-28)22-9-13-25(14-10-22)34-16-18-35(19-17-34)29(38)23-7-11-24(12-8-23)32-21(2)37/h4-15,20H,3,16-19H2,1-2H3,(H,32,37)
InChIKeyOLKXLRTYVKJIAN-UHFFFAOYSA-N
XLogP4.03
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (CID 46093394) is ethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(NC(C)=O)cc4)CC3)cc2)n(-c2ccccn2)n1.
What is the InChIKey of ethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is OLKXLRTYVKJIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-3-40-30(39)26-20-27(36(33-26)28-6-4-5-15-31-28)22-9-13-25(14-10-22)34-16-18-35(19-17-34)29(38)23-7-11-24(12-8-23)32-21(2)37/h4-15,20H,3,16-19H2,1-2H3,(H,32,37).
What are the key properties of ethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
ethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 538.61 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(4-acetamidobenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46093394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).