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

C29H28FN5O4 — CID 46093422

IUPACethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(OC)c(F)c4)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C29H28FN5O4/c1-3-39-29(37)24-19-25(35(32-24)27-6-4-5-13-31-27)20-7-10-22(11-8-20)33-14-16-34(17-15-33)28(36)21-9-12-26(38-2)23(30)18-21/h4-13,18-19H,3,14-17H2,1-2H3
InChIKeyRGSSXVCPXSAGBS-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.22
Rot. Bonds7

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

ethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 46093422) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is ethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID46093422
Molecular FormulaC29H28FN5O4
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Nameethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(OC)c(F)c4)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C29H28FN5O4/c1-3-39-29(37)24-19-25(35(32-24)27-6-4-5-13-31-27)20-7-10-22(11-8-20)33-14-16-34(17-15-33)28(36)21-9-12-26(38-2)23(30)18-21/h4-13,18-19H,3,14-17H2,1-2H3
InChIKeyRGSSXVCPXSAGBS-UHFFFAOYSA-N
XLogP4.22
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (CID 46093422) is ethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(OC)c(F)c4)CC3)cc2)n(-c2ccccn2)n1.
What is the InChIKey of ethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is RGSSXVCPXSAGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-3-39-29(37)24-19-25(35(32-24)27-6-4-5-13-31-27)20-7-10-22(11-8-20)33-14-16-34(17-15-33)28(36)21-9-12-26(38-2)23(30)18-21/h4-13,18-19H,3,14-17H2,1-2H3.
What are the key properties of ethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
ethyl 5-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 4.22, 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-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46093422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).