[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C19H18ClFN6O — CID 2570901

IUPAC[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H18ClFN6O/c1-13-16(17(20)27(24-13)15-5-3-14(21)4-6-15)18(28)25-9-11-26(12-10-25)19-22-7-2-8-23-19/h2-8H,9-12H2,1H3
InChIKeyVZCHRQPIYZZASS-UHFFFAOYSA-N
MW400.85 g/mol
LogP2.73
Rot. Bonds3

About [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 2570901) has the molecular formula C19H18ClFN6O and a molecular weight of 400.85 g/mol. Its IUPAC name is [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID2570901
Molecular FormulaC19H18ClFN6O
Molecular Weight400.85 g/mol
Exact Mass400.12
IUPAC Name[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H18ClFN6O/c1-13-16(17(20)27(24-13)15-5-3-14(21)4-6-15)18(28)25-9-11-26(12-10-25)19-22-7-2-8-23-19/h2-8H,9-12H2,1H3
InChIKeyVZCHRQPIYZZASS-UHFFFAOYSA-N
XLogP2.73
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 2570901) is [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is VZCHRQPIYZZASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O/c1-13-16(17(20)27(24-13)15-5-3-14(21)4-6-15)18(28)25-9-11-26(12-10-25)19-22-7-2-8-23-19/h2-8H,9-12H2,1H3.
What are the key properties of [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 400.85 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 2570901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).