[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

C18H22ClFN4O — CID 70774325

IUPAC[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)n(C)n1
InChIInChI=1S/C18H22ClFN4O/c1-12(2)16-11-17(22(3)21-16)18(25)24-8-6-23(7-9-24)13-4-5-15(20)14(19)10-13/h4-5,10-12H,6-9H2,1-3H3
InChIKeyUISJGBXJDGNRKY-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.30
Rot. Bonds3

About [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 70774325) has the molecular formula C18H22ClFN4O and a molecular weight of 364.85 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
PubChem CID70774325
Molecular FormulaC18H22ClFN4O
Molecular Weight364.85 g/mol
Exact Mass364.15
IUPAC Name[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)n(C)n1
InChIInChI=1S/C18H22ClFN4O/c1-12(2)16-11-17(22(3)21-16)18(25)24-8-6-23(7-9-24)13-4-5-15(20)14(19)10-13/h4-5,10-12H,6-9H2,1-3H3
InChIKeyUISJGBXJDGNRKY-UHFFFAOYSA-N
XLogP3.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (CID 70774325) is [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is CC(C)c1cc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)n(C)n1.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is UISJGBXJDGNRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O/c1-12(2)16-11-17(22(3)21-16)18(25)24-8-6-23(7-9-24)13-4-5-15(20)14(19)10-13/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 364.85 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 70774325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).