(2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone

C21H23FN4OS — CID 55872742

IUPAC(2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)n(C)n1
InChIInChI=1S/C21H23FN4OS/c1-15-12-19(24(2)23-15)21(27)26-10-8-25(9-11-26)14-18-6-7-20(28-18)16-4-3-5-17(22)13-16/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyVDIANOQIPTWGNQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.55
Rot. Bonds4

About (2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone

(2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone (PubChem CID 55872742) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone
PubChem CID55872742
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name(2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)n(C)n1
InChIInChI=1S/C21H23FN4OS/c1-15-12-19(24(2)23-15)21(27)26-10-8-25(9-11-26)14-18-6-7-20(28-18)16-4-3-5-17(22)13-16/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyVDIANOQIPTWGNQ-UHFFFAOYSA-N
XLogP3.55
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 37399738
(2,5-dimethylpyrazol-3-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19479068
6-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 37399724
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37399827
1-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703642
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 37399862
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 37399745
1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 37399706
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180
(2,5-dimethylpyrazol-3-yl)-[4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 167967948
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479074
N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 46598093

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone (CID 55872742) is (2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)n(C)n1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is VDIANOQIPTWGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-15-12-19(24(2)23-15)21(27)26-10-8-25(9-11-26)14-18-6-7-20(28-18)16-4-3-5-17(22)13-16/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of (2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone?
(2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 398.51 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55872742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).