N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide

C18H22N4O — CID 94823913

IUPACN-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)C[C@H](C)C#N
InChIInChI=1S/C18H22N4O/c1-13(11-19)12-21(4)18(23)10-17-14(2)20-22(15(17)3)16-8-6-5-7-9-16/h5-9,13H,10,12H2,1-4H3/t13-/m1/s1
InChIKeyWWCHQZVFEYHEMR-CYBMUJFWSA-N
MW310.40 g/mol
LogP2.65
Rot. Bonds5

About N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide

N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide (PubChem CID 94823913) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
PubChem CID94823913
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)C[C@H](C)C#N
InChIInChI=1S/C18H22N4O/c1-13(11-19)12-21(4)18(23)10-17-14(2)20-22(15(17)3)16-8-6-5-7-9-16/h5-9,13H,10,12H2,1-4H3/t13-/m1/s1
InChIKeyWWCHQZVFEYHEMR-CYBMUJFWSA-N
XLogP2.65
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid
CID 119227970
[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629754
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961867
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629868
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 9268418
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
N-cyclopropyl-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methylcyclohexyl)acetamide
CID 55595083
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea
CID 78833744
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,3-trimethylbutanamide
CID 78799265
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 9150848
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
CID 162633481
2-(3,4-dichlorophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763365

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide?
The IUPAC name of N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide (CID 94823913) is N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide.
What is the SMILES notation for N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide?
The canonical SMILES for N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)C[C@H](C)C#N.
What is the InChIKey of N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide?
The InChIKey is WWCHQZVFEYHEMR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13(11-19)12-21(4)18(23)10-17-14(2)20-22(15(17)3)16-8-6-5-7-9-16/h5-9,13H,10,12H2,1-4H3/t13-/m1/s1.
What are the key properties of N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide?
N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide has a molecular weight of 310.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide is sourced from PubChem (CID 94823913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).