2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde

C23H23Cl2FN4O2S — CID 87610415

IUPAC2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(SC)c(Cl)c3-c3ccc(F)cc3)CC2)ccc1Cl
InChIInChI=1S/C23H23Cl2FN4O2S/c1-32-19-13-17(7-8-18(19)24)28-9-11-29(12-10-28)20(14-31)30-22(21(25)23(27-30)33-2)15-3-5-16(26)6-4-15/h3-8,13-14,20H,9-12H2,1-2H3
InChIKeyPFCOZUSLHBDASV-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.25
Rot. Bonds7

About 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde

2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde (PubChem CID 87610415) has the molecular formula C23H23Cl2FN4O2S and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
PubChem CID87610415
Molecular FormulaC23H23Cl2FN4O2S
Molecular Weight509.43 g/mol
Exact Mass508.09
IUPAC Name2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(SC)c(Cl)c3-c3ccc(F)cc3)CC2)ccc1Cl
InChIInChI=1S/C23H23Cl2FN4O2S/c1-32-19-13-17(7-8-18(19)24)28-9-11-29(12-10-28)20(14-31)30-22(21(25)23(27-30)33-2)15-3-5-16(26)6-4-15/h3-8,13-14,20H,9-12H2,1-2H3
InChIKeyPFCOZUSLHBDASV-UHFFFAOYSA-N
XLogP5.25
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde (CID 87610415) is 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(SC)c(Cl)c3-c3ccc(F)cc3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
The InChIKey is PFCOZUSLHBDASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O2S/c1-32-19-13-17(7-8-18(19)24)28-9-11-29(12-10-28)20(14-31)30-22(21(25)23(27-30)33-2)15-3-5-16(26)6-4-15/h3-8,13-14,20H,9-12H2,1-2H3.
What are the key properties of 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?
2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde has a molecular weight of 509.43 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(4-fluorophenyl)-3-methylsulfanylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87610415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).