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

C24H27FN4O2 — CID 17022181

IUPAC[1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(C)cc(OCn2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)n2)c1
InChIInChI=1S/C24H27FN4O2/c1-18-13-19(2)15-21(14-18)31-17-29-8-7-23(26-29)24(30)28-11-9-27(10-12-28)16-20-5-3-4-6-22(20)25/h3-8,13-15H,9-12,16-17H2,1-2H3
InChIKeyWIOUDCAAPXVVCI-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.63
Rot. Bonds6

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

[1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 17022181) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is [1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID17022181
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name[1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(C)cc(OCn2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)n2)c1
InChIInChI=1S/C24H27FN4O2/c1-18-13-19(2)15-21(14-18)31-17-29-8-7-23(26-29)24(30)28-11-9-27(10-12-28)16-20-5-3-4-6-22(20)25/h3-8,13-15H,9-12,16-17H2,1-2H3
InChIKeyWIOUDCAAPXVVCI-UHFFFAOYSA-N
XLogP3.63
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-methoxyphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473045
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473069
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472595
[1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19472964
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472799
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473060
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 19472780
[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472896
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472649
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472855
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472453
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-methoxyphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473034

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 17022181) is [1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1cc(C)cc(OCn2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)n2)c1.
What is the InChIKey of [1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is WIOUDCAAPXVVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-18-13-19(2)15-21(14-18)31-17-29-8-7-23(26-29)24(30)28-11-9-27(10-12-28)16-20-5-3-4-6-22(20)25/h3-8,13-15H,9-12,16-17H2,1-2H3.
What are the key properties of [1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
[1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 422.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 17022181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).