2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

C21H22Cl2N4O — CID 9253778

IUPAC2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2N4O/c1-13(18-10-9-16(22)11-19(18)23)24-12-20(28)25-21-14(2)26-27(15(21)3)17-7-5-4-6-8-17/h4-11,13,24H,12H2,1-3H3,(H,25,28)/t13-/m0/s1
InChIKeyFRANOVLITKESCQ-ZDUSSCGKSA-N
MW417.34 g/mol
LogP5.09
Rot. Bonds6

About 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (PubChem CID 9253778) has the molecular formula C21H22Cl2N4O and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
PubChem CID9253778
Molecular FormulaC21H22Cl2N4O
Molecular Weight417.34 g/mol
Exact Mass416.12
IUPAC Name2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2N4O/c1-13(18-10-9-16(22)11-19(18)23)24-12-20(28)25-21-14(2)26-27(15(21)3)17-7-5-4-6-8-17/h4-11,13,24H,12H2,1-3H3,(H,25,28)/t13-/m0/s1
InChIKeyFRANOVLITKESCQ-ZDUSSCGKSA-N
XLogP5.09
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9334963
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9307551
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9396673
2-(2,4-dichlorophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 2469908
N-(2-chlorophenyl)-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253950
2-(4-chloro-2-fluoroanilino)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 26508445
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]azanium
CID 9334966
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(2-ethylphenyl)acetamide
CID 9253790
N-(2-bromophenyl)-2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9254240
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9392246
N-(2-acetylphenyl)-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9254442
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 8897863

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (CID 9253778) is 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN[C@@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The InChIKey is FRANOVLITKESCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22Cl2N4O/c1-13(18-10-9-16(22)11-19(18)23)24-12-20(28)25-21-14(2)26-27(15(21)3)17-7-5-4-6-8-17/h4-11,13,24H,12H2,1-3H3,(H,25,28)/t13-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide has a molecular weight of 417.34 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 9253778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).