1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine

C27H29FN4O — CID 67523433

IUPAC1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2cnn(-c3ccc(-c4ccc(F)cc4)cc3)c2-c2ccco2)CC1
InChIInChI=1S/C27H29FN4O/c1-20(2)31-15-13-30(14-16-31)19-23-18-29-32(27(23)26-4-3-17-33-26)25-11-7-22(8-12-25)21-5-9-24(28)10-6-21/h3-12,17-18,20H,13-16,19H2,1-2H3
InChIKeyJYHNFFMPWUNGEP-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.46
Rot. Bonds6

About 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine

1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine (PubChem CID 67523433) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine
PubChem CID67523433
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2cnn(-c3ccc(-c4ccc(F)cc4)cc3)c2-c2ccco2)CC1
InChIInChI=1S/C27H29FN4O/c1-20(2)31-15-13-30(14-16-31)19-23-18-29-32(27(23)26-4-3-17-33-26)25-11-7-22(8-12-25)21-5-9-24(28)10-6-21/h3-12,17-18,20H,13-16,19H2,1-2H3
InChIKeyJYHNFFMPWUNGEP-UHFFFAOYSA-N
XLogP5.46
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine (CID 67523433) is 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(Cc2cnn(-c3ccc(-c4ccc(F)cc4)cc3)c2-c2ccco2)CC1.
What is the InChIKey of 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine?
The InChIKey is JYHNFFMPWUNGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-20(2)31-15-13-30(14-16-31)19-23-18-29-32(27(23)26-4-3-17-33-26)25-11-7-22(8-12-25)21-5-9-24(28)10-6-21/h3-12,17-18,20H,13-16,19H2,1-2H3.
What are the key properties of 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine?
1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine has a molecular weight of 444.55 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 67523433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).