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

C23H24ClFN4O2 — CID 4862632

IUPAC[1-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(Cl)c(OCn2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)n2)c1
InChIInChI=1S/C23H24ClFN4O2/c1-17-6-7-19(24)22(14-17)31-16-29-9-8-21(26-29)23(30)28-12-10-27(11-13-28)15-18-4-2-3-5-20(18)25/h2-9,14H,10-13,15-16H2,1H3
InChIKeyOAVDSBDOUCTYGR-UHFFFAOYSA-N
MW442.92 g/mol
LogP3.98
Rot. Bonds6

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

[1-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 4862632) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is [1-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID4862632
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC Name[1-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(Cl)c(OCn2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)n2)c1
InChIInChI=1S/C23H24ClFN4O2/c1-17-6-7-19(24)22(14-17)31-16-29-9-8-21(26-29)23(30)28-12-10-27(11-13-28)15-18-4-2-3-5-20(18)25/h2-9,14H,10-13,15-16H2,1H3
InChIKeyOAVDSBDOUCTYGR-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-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 4862632) is [1-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)n2)c1.
What is the InChIKey of [1-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is OAVDSBDOUCTYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-17-6-7-19(24)22(14-17)31-16-29-9-8-21(26-29)23(30)28-12-10-27(11-13-28)15-18-4-2-3-5-20(18)25/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of [1-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
[1-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-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-[(2-chloro-5-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4862632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).