ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate

C23H21FN4O3 — CID 25486704

IUPACethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)[C@H](NC(=O)c1ccc(C#N)cc1)c1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H21FN4O3/c1-4-31-23(30)21(26-22(29)17-7-5-16(13-25)6-8-17)20-14(2)27-28(15(20)3)19-11-9-18(24)10-12-19/h5-12,21H,4H2,1-3H3,(H,26,29)/t21-/m1/s1
InChIKeyPBQDTKCKFVBHLL-OAQYLSRUSA-N
MW420.44 g/mol
LogP3.53
Rot. Bonds6

About ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate

ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 25486704) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID25486704
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Nameethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)[C@H](NC(=O)c1ccc(C#N)cc1)c1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H21FN4O3/c1-4-31-23(30)21(26-22(29)17-7-5-16(13-25)6-8-17)20-14(2)27-28(15(20)3)19-11-9-18(24)10-12-19/h5-12,21H,4H2,1-3H3,(H,26,29)/t21-/m1/s1
InChIKeyPBQDTKCKFVBHLL-OAQYLSRUSA-N
XLogP3.53
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 42945755
4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
CID 68996229
ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 100640859
2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid
CID 119224154
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(5-cyano-2-ethoxyphenyl)benzamide
CID 47071590
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-cyanophenyl)benzamide
CID 26289954
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 60593095
ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 62085800
ethyl 2-[(4-fluorobenzoyl)amino]-2-hydroxyacetate
CID 122388095
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 100665432

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate (CID 25486704) is ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate is CCOC(=O)[C@H](NC(=O)c1ccc(C#N)cc1)c1c(C)nn(-c2ccc(F)cc2)c1C.
What is the InChIKey of ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is PBQDTKCKFVBHLL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-4-31-23(30)21(26-22(29)17-7-5-16(13-25)6-8-17)20-14(2)27-28(15(20)3)19-11-9-18(24)10-12-19/h5-12,21H,4H2,1-3H3,(H,26,29)/t21-/m1/s1.
What are the key properties of ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 420.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 25486704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).