4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide

C23H24ClFN4O3 — CID 58157022

IUPAC4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide
SMILESCc1nn(-c2ccc(C(=O)NCCO)cc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C23H24ClFN4O3/c1-14-20(12-22(31)27-13-17-3-6-18(25)11-21(17)24)15(2)29(28-14)19-7-4-16(5-8-19)23(32)26-9-10-30/h3-8,11,30H,9-10,12-13H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyODKRUTUQLJVVQJ-UHFFFAOYSA-N
MW458.92 g/mol
LogP2.86
Rot. Bonds8

About 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide

4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 58157022) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID58157022
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Name4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide
SMILESCc1nn(-c2ccc(C(=O)NCCO)cc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C23H24ClFN4O3/c1-14-20(12-22(31)27-13-17-3-6-18(25)11-21(17)24)15(2)29(28-14)19-7-4-16(5-8-19)23(32)26-9-10-30/h3-8,11,30H,9-10,12-13H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyODKRUTUQLJVVQJ-UHFFFAOYSA-N
XLogP2.86
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106744
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106746
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-hydroxyethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 58157024
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]acetamide
CID 25106921
1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
CID 46887143
N-[2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]-2-methylpropanamide
CID 47044914
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 47048127
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[[2-(dimethylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25107290
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 58157064
N-[2-(ethylamino)-2-oxoethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 86997975
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetamide;N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetamide
CID 87211215

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide (CID 58157022) is 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide is Cc1nn(-c2ccc(C(=O)NCCO)cc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is ODKRUTUQLJVVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-14-20(12-22(31)27-13-17-3-6-18(25)11-21(17)24)15(2)29(28-14)19-7-4-16(5-8-19)23(32)26-9-10-30/h3-8,11,30H,9-10,12-13H2,1-2H3,(H,26,32)(H,27,31).
What are the key properties of 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide?
4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 458.92 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 58157022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).