[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone

C21H23ClFN5O4S — CID 55498651

IUPAC[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C21H23ClFN5O4S/c1-13-18(20(22)28(24-13)12-16-4-6-17(23)7-5-16)21(29)26-8-10-27(11-9-26)33(30,31)19-14(2)25-32-15(19)3/h4-7H,8-12H2,1-3H3
InChIKeyHLHXZTWFICCRRS-UHFFFAOYSA-N
MW495.96 g/mol
LogP2.78
Rot. Bonds5

About [5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone

[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone (PubChem CID 55498651) has the molecular formula C21H23ClFN5O4S and a molecular weight of 495.96 g/mol. Its IUPAC name is [5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
PubChem CID55498651
Molecular FormulaC21H23ClFN5O4S
Molecular Weight495.96 g/mol
Exact Mass495.11
IUPAC Name[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C21H23ClFN5O4S/c1-13-18(20(22)28(24-13)12-16-4-6-17(23)7-5-16)21(29)26-8-10-27(11-9-26)33(30,31)19-14(2)25-32-15(19)3/h4-7H,8-12H2,1-3H3
InChIKeyHLHXZTWFICCRRS-UHFFFAOYSA-N
XLogP2.78
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide
CID 41469777
[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976104
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 27364501
(2,4-difluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150819
1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55820891
1-[4-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 55487627
(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 41362911
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108569871
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 27364713
4-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 17479583
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 27733634
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
The IUPAC name of [5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone (CID 55498651) is [5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1.
What is the InChIKey of [5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
The InChIKey is HLHXZTWFICCRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O4S/c1-13-18(20(22)28(24-13)12-16-4-6-17(23)7-5-16)21(29)26-8-10-27(11-9-26)33(30,31)19-14(2)25-32-15(19)3/h4-7H,8-12H2,1-3H3.
What are the key properties of [5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone?
[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone has a molecular weight of 495.96 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55498651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).