ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate

C30H28F2N4O4 — CID 46093280

IUPACethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)cc2)n(-c2ccccc2OC)n1
InChIInChI=1S/C30H28F2N4O4/c1-3-40-30(38)25-19-27(36(33-25)26-6-4-5-7-28(26)39-2)20-8-11-22(12-9-20)34-14-16-35(17-15-34)29(37)21-10-13-23(31)24(32)18-21/h4-13,18-19H,3,14-17H2,1-2H3
InChIKeyWJHLGMSIBFELDM-UHFFFAOYSA-N
MW546.57 g/mol
LogP4.97
Rot. Bonds7

About ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate

ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 46093280) has the molecular formula C30H28F2N4O4 and a molecular weight of 546.57 g/mol. Its IUPAC name is ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID46093280
Molecular FormulaC30H28F2N4O4
Molecular Weight546.57 g/mol
Exact Mass546.21
IUPAC Nameethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)cc2)n(-c2ccccc2OC)n1
InChIInChI=1S/C30H28F2N4O4/c1-3-40-30(38)25-19-27(36(33-25)26-6-4-5-7-28(26)39-2)20-8-11-22(12-9-20)34-14-16-35(17-15-34)29(37)21-10-13-23(31)24(32)18-21/h4-13,18-19H,3,14-17H2,1-2H3
InChIKeyWJHLGMSIBFELDM-UHFFFAOYSA-N
XLogP4.97
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate (CID 46093280) is ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)cc2)n(-c2ccccc2OC)n1.
What is the InChIKey of ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is WJHLGMSIBFELDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O4/c1-3-40-30(38)25-19-27(36(33-25)26-6-4-5-7-28(26)39-2)20-8-11-22(12-9-20)34-14-16-35(17-15-34)29(37)21-10-13-23(31)24(32)18-21/h4-13,18-19H,3,14-17H2,1-2H3.
What are the key properties of ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 546.57 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(3,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46093280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).