1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C24H29FN4OS — CID 37399673

IUPAC1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1
InChIInChI=1S/C24H29FN4OS/c1-17-22(18(2)27(3)26-17)8-10-24(30)29-13-11-28(12-14-29)16-21-7-9-23(31-21)19-5-4-6-20(25)15-19/h4-7,9,15H,8,10-14,16H2,1-3H3
InChIKeyCMZJUQJTHFMJMP-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.18
Rot. Bonds6

About 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 37399673) has the molecular formula C24H29FN4OS and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID37399673
Molecular FormulaC24H29FN4OS
Molecular Weight440.59 g/mol
Exact Mass440.20
IUPAC Name1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1
InChIInChI=1S/C24H29FN4OS/c1-17-22(18(2)27(3)26-17)8-10-24(30)29-13-11-28(12-14-29)16-21-7-9-23(31-21)19-5-4-6-20(25)15-19/h4-7,9,15H,8,10-14,16H2,1-3H3
InChIKeyCMZJUQJTHFMJMP-UHFFFAOYSA-N
XLogP4.18
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 37399673) is 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1.
What is the InChIKey of 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is CMZJUQJTHFMJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4OS/c1-17-22(18(2)27(3)26-17)8-10-24(30)29-13-11-28(12-14-29)16-21-7-9-23(31-21)19-5-4-6-20(25)15-19/h4-7,9,15H,8,10-14,16H2,1-3H3.
What are the key properties of 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 440.59 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 37399673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).