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

C23H23ClF2N4O2 — CID 19472799

IUPAC[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(OCn2ccc(C(=O)N3CCN(Cc4cccc(F)c4F)CC3)n2)ccc1Cl
InChIInChI=1S/C23H23ClF2N4O2/c1-16-13-18(5-6-19(16)24)32-15-30-8-7-21(27-30)23(31)29-11-9-28(10-12-29)14-17-3-2-4-20(25)22(17)26/h2-8,13H,9-12,14-15H2,1H3
InChIKeyKSSILCBGEPSORD-UHFFFAOYSA-N
MW460.91 g/mol
LogP4.12
Rot. Bonds6

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

[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19472799) has the molecular formula C23H23ClF2N4O2 and a molecular weight of 460.91 g/mol. Its IUPAC name is [1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19472799
Molecular FormulaC23H23ClF2N4O2
Molecular Weight460.91 g/mol
Exact Mass460.15
IUPAC Name[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(OCn2ccc(C(=O)N3CCN(Cc4cccc(F)c4F)CC3)n2)ccc1Cl
InChIInChI=1S/C23H23ClF2N4O2/c1-16-13-18(5-6-19(16)24)32-15-30-8-7-21(27-30)23(31)29-11-9-28(10-12-29)14-17-3-2-4-20(25)22(17)26/h2-8,13H,9-12,14-15H2,1H3
InChIKeyKSSILCBGEPSORD-UHFFFAOYSA-N
XLogP4.12
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472805
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473060
[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-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17022181
ethyl 4-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472796
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-methoxyphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473045
[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472896
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-phenylphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473069
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472573
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-methoxyphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473034
[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19473181
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone
CID 95751693

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone (CID 19472799) is [1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone is Cc1cc(OCn2ccc(C(=O)N3CCN(Cc4cccc(F)c4F)CC3)n2)ccc1Cl.
What is the InChIKey of [1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is KSSILCBGEPSORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N4O2/c1-16-13-18(5-6-19(16)24)32-15-30-8-7-21(27-30)23(31)29-11-9-28(10-12-29)14-17-3-2-4-20(25)22(17)26/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of [1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 460.91 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19472799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).