[(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone

C22H23FN4O — CID 89271861

IUPAC[(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
SMILESC=C(CN1CCN(C(=O)c2n[nH]c3ccccc23)C[C@@H]1C)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O/c1-15(17-7-9-18(23)10-8-17)13-26-11-12-27(14-16(26)2)22(28)21-19-5-3-4-6-20(19)24-25-21/h3-10,16H,1,11-14H2,2H3,(H,24,25)/t16-/m0/s1
InChIKeyHJTKYYJLNDLCJE-INIZCTEOSA-N
MW378.45 g/mol
LogP3.56
Rot. Bonds4

About [(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone

[(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone (PubChem CID 89271861) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is [(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
PubChem CID89271861
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name[(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
SMILESC=C(CN1CCN(C(=O)c2n[nH]c3ccccc23)C[C@@H]1C)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O/c1-15(17-7-9-18(23)10-8-17)13-26-11-12-27(14-16(26)2)22(28)21-19-5-3-4-6-20(19)24-25-21/h3-10,16H,1,11-14H2,2H3,(H,24,25)/t16-/m0/s1
InChIKeyHJTKYYJLNDLCJE-INIZCTEOSA-N
XLogP3.56
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylpiperazin-1-yl)-(1H-indazol-3-yl)methanone
CID 64982606
2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 91615288
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 136587995
(3,5-dimethylpiperazin-1-yl)-(1H-indazol-3-yl)methanone
CID 63873666
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(1H-indazol-3-yl)methanone
CID 11715985
[(2R,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 124732884
1H-indazol-3-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465787
7-(1H-indazole-3-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79094890
(4-amino-3-ethylpiperidin-1-yl)-(1H-indazol-3-yl)methanone
CID 81457192
1H-indazol-3-yl-[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 124776562
1-(azepan-1-yl)-2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]ethanone
CID 17407477

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone (CID 89271861) is [(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone is C=C(CN1CCN(C(=O)c2n[nH]c3ccccc23)C[C@@H]1C)c1ccc(F)cc1.
What is the InChIKey of [(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone?
The InChIKey is HJTKYYJLNDLCJE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-15(17-7-9-18(23)10-8-17)13-26-11-12-27(14-16(26)2)22(28)21-19-5-3-4-6-20(19)24-25-21/h3-10,16H,1,11-14H2,2H3,(H,24,25)/t16-/m0/s1.
What are the key properties of [(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone?
[(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone has a molecular weight of 378.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 89271861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).