1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde

C46H38F4N6O3 — CID 159636787

IUPAC1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde
SMILESCCN1CCN(Cc2cnn(-c3ccc(-c4ccc(F)cc4)c(F)c3)c2-c2ccco2)CC1.O=Cc1cnn(-c2ccc(-c3ccc(F)cc3)c(F)c2)c1-c1ccco1
InChIInChI=1S/C26H26F2N4O.C20H12F2N2O2/c1-2-30-11-13-31(14-12-30)18-20-17-29-32(26(20)25-4-3-15-33-25)22-9-10-23(24(28)16-22)19-5-7-21(27)8-6-19;21-15-5-3-13(4-6-15)17-8-7-16(10-18(17)22)24-20(14(12-25)11-23-24)19-2-1-9-26-19/h3-10,15-17H,2,11-14,18H2,1H3;1-12H
InChIKeyMPVPVQVIBSZJFJ-UHFFFAOYSA-N
MW798.84 g/mol
LogP10.10
Rot. Bonds10

About 1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde

1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde (PubChem CID 159636787) has the molecular formula C46H38F4N6O3 and a molecular weight of 798.84 g/mol. Its IUPAC name is 1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde
PubChem CID159636787
Molecular FormulaC46H38F4N6O3
Molecular Weight798.84 g/mol
Exact Mass798.29
IUPAC Name1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde
SMILESCCN1CCN(Cc2cnn(-c3ccc(-c4ccc(F)cc4)c(F)c3)c2-c2ccco2)CC1.O=Cc1cnn(-c2ccc(-c3ccc(F)cc3)c(F)c2)c1-c1ccco1
InChIInChI=1S/C26H26F2N4O.C20H12F2N2O2/c1-2-30-11-13-31(14-12-30)18-20-17-29-32(26(20)25-4-3-15-33-25)22-9-10-23(24(28)16-22)19-5-7-21(27)8-6-19;21-15-5-3-13(4-6-15)17-8-7-16(10-18(17)22)24-20(14(12-25)11-23-24)19-2-1-9-26-19/h3-10,15-17H,2,11-14,18H2,1H3;1-12H
InChIKeyMPVPVQVIBSZJFJ-UHFFFAOYSA-N
XLogP10.10
TPSA85.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.84
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[[1-[4-(4-Fluorophenyl)phenyl]-3-(furan-2-yl)pyrazol-4-yl]methyl]-4-methylpiperazine
CID 12133097
(3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one
CID 2307227
N-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-N,1-dimethylpyrrolidin-3-amine
CID 9845583
N-[[1-[4-(4-fluorophenyl)phenyl]-3-(furan-2-yl)pyrazol-4-yl]methyl]-N,1-dimethylpyrrolidin-3-amine
CID 12133101
Ethyl 1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carboxylate
CID 12136770
1-[4-(4-Fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde
CID 12136772
1-Ethyl-4-[[1-[4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine
CID 12136773
Ethyl 1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carboxylate
CID 12149054
[1-[3-Fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methanol
CID 12149055
1-[3-Fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde
CID 12149056
1-Ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine
CID 12149057
1-[[1-[2-Fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-methylpiperazine
CID 12149058

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde (CID 159636787) is 1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde is CCN1CCN(Cc2cnn(-c3ccc(-c4ccc(F)cc4)c(F)c3)c2-c2ccco2)CC1.O=Cc1cnn(-c2ccc(-c3ccc(F)cc3)c(F)c2)c1-c1ccco1.
What is the InChIKey of 1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is MPVPVQVIBSZJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O.C20H12F2N2O2/c1-2-30-11-13-31(14-12-30)18-20-17-29-32(26(20)25-4-3-15-33-25)22-9-10-23(24(28)16-22)19-5-7-21(27)8-6-19;21-15-5-3-13(4-6-15)17-8-7-16(10-18(17)22)24-20(14(12-25)11-23-24)19-2-1-9-26-19/h3-10,15-17H,2,11-14,18H2,1H3;1-12H.
What are the key properties of 1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde?
1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 798.84 g/mol, XLogP of 10.10, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]piperazine;1-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-(furan-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 159636787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).