[1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

C23H24ClFN4O2 — CID 19473273

IUPAC[1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(Cl)ccc1OCn1ccc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C23H24ClFN4O2/c1-17-13-19(24)5-6-22(17)31-16-29-8-7-21(26-29)23(30)28-11-9-27(10-12-28)15-18-3-2-4-20(25)14-18/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyZJRZGAQSQVQVQM-UHFFFAOYSA-N
MW442.92 g/mol
LogP3.98
Rot. Bonds6

About [1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

[1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19473273) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is [1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19473273
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC Name[1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(Cl)ccc1OCn1ccc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C23H24ClFN4O2/c1-17-13-19(24)5-6-22(17)31-16-29-8-7-21(26-29)23(30)28-11-9-27(10-12-28)15-18-3-2-4-20(25)14-18/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyZJRZGAQSQVQVQM-UHFFFAOYSA-N
XLogP3.98
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19473273) is [1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1cc(Cl)ccc1OCn1ccc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)n1.
What is the InChIKey of [1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is ZJRZGAQSQVQVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-17-13-19(24)5-6-22(17)31-16-29-8-7-21(26-29)23(30)28-11-9-27(10-12-28)15-18-3-2-4-20(25)14-18/h2-8,13-14H,9-12,15-16H2,1H3.
What are the key properties of [1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
[1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 442.92 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19473273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).