1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine

C25H25FN4S — CID 11441855

IUPAC1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cnn(-c3ccc(-c4ccsc4)cc3)c2-c2ccccc2F)CC1
InChIInChI=1S/C25H25FN4S/c1-28-11-13-29(14-12-28)17-21-16-27-30(25(21)23-4-2-3-5-24(23)26)22-8-6-19(7-9-22)20-10-15-31-18-20/h2-10,15-16,18H,11-14,17H2,1H3
InChIKeyBKNSFOUPJJXVAG-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.15
Rot. Bonds5

About 1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine

1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine (PubChem CID 11441855) has the molecular formula C25H25FN4S and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
PubChem CID11441855
Molecular FormulaC25H25FN4S
Molecular Weight432.57 g/mol
Exact Mass432.18
IUPAC Name1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cnn(-c3ccc(-c4ccsc4)cc3)c2-c2ccccc2F)CC1
InChIInChI=1S/C25H25FN4S/c1-28-11-13-29(14-12-28)17-21-16-27-30(25(21)23-4-2-3-5-24(23)26)22-8-6-19(7-9-22)20-10-15-31-18-20/h2-10,15-16,18H,11-14,17H2,1H3
InChIKeyBKNSFOUPJJXVAG-UHFFFAOYSA-N
XLogP5.15
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2998304
CID 2998304
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-ol
CID 16188414
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine
CID 16188437
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(methoxymethyl)piperidine
CID 16190127
N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-pyrazin-2-ylethanamine
CID 16190616
5-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 16191379
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-4-ylpiperazine
CID 16190348
US20230339900, Example 118
CID 162760816
US20230339900, Example 145
CID 162760955
2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine
CID 4792479
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide
CID 16188372
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-ethylpiperazine
CID 70731622

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine (CID 11441855) is 1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine is CN1CCN(Cc2cnn(-c3ccc(-c4ccsc4)cc3)c2-c2ccccc2F)CC1.
What is the InChIKey of 1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine?
The InChIKey is BKNSFOUPJJXVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4S/c1-28-11-13-29(14-12-28)17-21-16-27-30(25(21)23-4-2-3-5-24(23)26)22-8-6-19(7-9-22)20-10-15-31-18-20/h2-10,15-16,18H,11-14,17H2,1H3.
What are the key properties of 1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine?
1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine has a molecular weight of 432.57 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-fluorophenyl)-1-(4-thiophen-3-ylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 11441855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).