1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine

C22H27FN4S — CID 70731622

IUPAC1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)CC1
InChIInChI=1S/C22H27FN4S/c1-4-25-9-11-26(12-10-25)14-18-15-27(21-8-6-5-7-20(21)23)24-22(18)19-13-16(2)28-17(19)3/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyRQGNFUIPMHXIAY-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.49
Rot. Bonds5

About 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine

1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine (PubChem CID 70731622) has the molecular formula C22H27FN4S and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine
PubChem CID70731622
Molecular FormulaC22H27FN4S
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC Name1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)CC1
InChIInChI=1S/C22H27FN4S/c1-4-25-9-11-26(12-10-25)14-18-15-27(21-8-6-5-7-20(21)23)24-22(18)19-13-16(2)28-17(19)3/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyRQGNFUIPMHXIAY-UHFFFAOYSA-N
XLogP4.49
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine?
The IUPAC name of 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine (CID 70731622) is 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine is CCN1CCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)CC1.
What is the InChIKey of 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine?
The InChIKey is RQGNFUIPMHXIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4S/c1-4-25-9-11-26(12-10-25)14-18-15-27(21-8-6-5-7-20(21)23)24-22(18)19-13-16(2)28-17(19)3/h5-8,13,15H,4,9-12,14H2,1-3H3.
What are the key properties of 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine?
1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine has a molecular weight of 398.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine is sourced from PubChem (CID 70731622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).