1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone

C19H25FN4O — CID 124589896

IUPAC1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C19H25FN4O/c1-12-10-23(11-13(2)21-12)19(25)9-18-14(3)22-24(15(18)4)17-7-5-16(20)6-8-17/h5-8,12-13,21H,9-11H2,1-4H3/t12-,13+
InChIKeyNUYBKMBXUWIERN-BETUJISGSA-N
MW344.43 g/mol
LogP2.38
Rot. Bonds3

About 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone

1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 124589896) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID124589896
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C19H25FN4O/c1-12-10-23(11-13(2)21-12)19(25)9-18-14(3)22-24(15(18)4)17-7-5-16(20)6-8-17/h5-8,12-13,21H,9-11H2,1-4H3/t12-,13+
InChIKeyNUYBKMBXUWIERN-BETUJISGSA-N
XLogP2.38
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111561121
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
CID 56815935
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562254
1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carboxylic acid
CID 119166161
1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802531
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 120749062
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 55760214
2-[1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid
CID 119178008
4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119238965
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 119519197
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
CID 119623848

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone (CID 124589896) is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone is Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is NUYBKMBXUWIERN-BETUJISGSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-12-10-23(11-13(2)21-12)19(25)9-18-14(3)22-24(15(18)4)17-7-5-16(20)6-8-17/h5-8,12-13,21H,9-11H2,1-4H3/t12-,13+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 344.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 124589896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).