1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C22H23ClFN5O4 — CID 55820891

IUPAC1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1
InChIInChI=1S/C22H23ClFN5O4/c1-14-20(21(23)29(25-14)12-15-2-4-16(24)5-3-15)22(33)27-10-8-26(9-11-27)19(32)13-28-17(30)6-7-18(28)31/h2-5H,6-13H2,1H3
InChIKeyNCMKVYQODRPLCO-UHFFFAOYSA-N
MW475.91 g/mol
LogP1.47
Rot. Bonds5

About 1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 55820891) has the molecular formula C22H23ClFN5O4 and a molecular weight of 475.91 g/mol. Its IUPAC name is 1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID55820891
Molecular FormulaC22H23ClFN5O4
Molecular Weight475.91 g/mol
Exact Mass475.14
IUPAC Name1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1
InChIInChI=1S/C22H23ClFN5O4/c1-14-20(21(23)29(25-14)12-15-2-4-16(24)5-3-15)22(33)27-10-8-26(9-11-27)19(32)13-28-17(30)6-7-18(28)31/h2-5H,6-13H2,1H3
InChIKeyNCMKVYQODRPLCO-UHFFFAOYSA-N
XLogP1.47
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976104
4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide
CID 41469777
1-[4-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 55487627
[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
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 78774100
1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55825758
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769617
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 55564176
N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 55613537
8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 55472623
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide
CID 46529267
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 19527668

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 55820891) is 1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1.
What is the InChIKey of 1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is NCMKVYQODRPLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O4/c1-14-20(21(23)29(25-14)12-15-2-4-16(24)5-3-15)22(33)27-10-8-26(9-11-27)19(32)13-28-17(30)6-7-18(28)31/h2-5H,6-13H2,1H3.
What are the key properties of 1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 475.91 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 55820891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).