1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

C17H20ClFN4O — CID 77096349

IUPAC1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H20ClFN4O/c1-21-13(6-7-20-21)3-5-17(24)23-10-8-22(9-11-23)14-2-4-16(19)15(18)12-14/h2,4,6-7,12H,3,5,8-11H2,1H3
InChIKeyTVBUGYOEVGLSSF-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.49
Rot. Bonds4

About 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 77096349) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID77096349
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H20ClFN4O/c1-21-13(6-7-20-21)3-5-17(24)23-10-8-22(9-11-23)14-2-4-16(19)15(18)12-14/h2,4,6-7,12H,3,5,8-11H2,1H3
InChIKeyTVBUGYOEVGLSSF-UHFFFAOYSA-N
XLogP2.49
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 70738213
3-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylpropan-1-one
CID 139029147
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
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14-chloro-10-methyl-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064446
3-(3-chloro-4-fluoroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027256
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 87046447
4-(3-chloro-4-fluorophenyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 113112138
3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one
CID 121064390
3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122343902
2-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-methoxyphenyl)pyridazin-3-one
CID 121050754
3-(3-chloro-4-fluorophenyl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 122350889

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (CID 77096349) is 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is TVBUGYOEVGLSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-21-13(6-7-20-21)3-5-17(24)23-10-8-22(9-11-23)14-2-4-16(19)15(18)12-14/h2,4,6-7,12H,3,5,8-11H2,1H3.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 350.83 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 77096349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).