2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

C21H22ClFN4O — CID 32517550

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H22ClFN4O/c1-14-21(15(2)27(25-14)16-8-5-4-6-9-16)24-20(28)13-26(3)12-17-18(22)10-7-11-19(17)23/h4-11H,12-13H2,1-3H3,(H,24,28)
InChIKeyDXOILDCZRXTWEG-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.35
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (PubChem CID 32517550) has the molecular formula C21H22ClFN4O and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
PubChem CID32517550
Molecular FormulaC21H22ClFN4O
Molecular Weight400.89 g/mol
Exact Mass400.15
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H22ClFN4O/c1-14-21(15(2)27(25-14)16-8-5-4-6-9-16)24-20(28)13-26(3)12-17-18(22)10-7-11-19(17)23/h4-11H,12-13H2,1-3H3,(H,24,28)
InChIKeyDXOILDCZRXTWEG-UHFFFAOYSA-N
XLogP4.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 2699425
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 8712451
N-[(2-chloro-6-fluorophenyl)methyl]-N,3,5-trimethyl-1-phenylpyrazole-4-carboxamide
CID 31361212
2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78826187
2-[2-(2-chlorophenoxy)ethyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 26430816
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetamide
CID 9102498
N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide
CID 18112205
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide
CID 24566382
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(N-methylanilino)acetamide
CID 8002339
2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302735
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 112788270
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 55481941

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (CID 32517550) is 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The InChIKey is DXOILDCZRXTWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O/c1-14-21(15(2)27(25-14)16-8-5-4-6-9-16)24-20(28)13-26(3)12-17-18(22)10-7-11-19(17)23/h4-11H,12-13H2,1-3H3,(H,24,28).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide has a molecular weight of 400.89 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 32517550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).