[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone

C18H23FN4O — CID 124590558

IUPAC[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
SMILESCc1cc(C)n(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2F)n1
InChIInChI=1S/C18H23FN4O/c1-11-7-14(4)23(21-11)17-6-5-15(8-16(17)19)18(24)22-9-12(2)20-13(3)10-22/h5-8,12-13,20H,9-10H2,1-4H3/t12-,13+
InChIKeyWDBBGRVDGSMIRV-BETUJISGSA-N
MW330.41 g/mol
LogP2.45
Rot. Bonds2

About [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone

[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone (PubChem CID 124590558) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone.

Molecular Properties

Compound Name[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
PubChem CID124590558
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
SMILESCc1cc(C)n(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2F)n1
InChIInChI=1S/C18H23FN4O/c1-11-7-14(4)23(21-11)17-6-5-15(8-16(17)19)18(24)22-9-12(2)20-13(3)10-22/h5-8,12-13,20H,9-10H2,1-4H3/t12-,13+
InChIKeyWDBBGRVDGSMIRV-BETUJISGSA-N
XLogP2.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone;hydrochloride
CID 119376909
[4-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 119520955
[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434091
2-[4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholin-2-yl]acetic acid
CID 119247842
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 124595459
(4-bromo-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564258
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 119664685
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide;hydrochloride
CID 119459600
1-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]piperidine-2-carboxylic acid
CID 119175856
(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholine-3-carboxylic acid
CID 125153884
(3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119564732
4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-(2-methylpiperidin-3-yl)benzamide
CID 120576981

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone?
The IUPAC name of [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone (CID 124590558) is [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone.
What is the SMILES notation for [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone?
The canonical SMILES for [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone is Cc1cc(C)n(-c2ccc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2F)n1.
What is the InChIKey of [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone?
The InChIKey is WDBBGRVDGSMIRV-BETUJISGSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-11-7-14(4)23(21-11)17-6-5-15(8-16(17)19)18(24)22-9-12(2)20-13(3)10-22/h5-8,12-13,20H,9-10H2,1-4H3/t12-,13+.
What are the key properties of [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone?
[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone has a molecular weight of 330.41 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone is sourced from PubChem (CID 124590558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).