methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate

C21H21N5O3 — CID 60609725

IUPACmethyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C)c1ccccc1
InChIInChI=1S/C21H21N5O3/c1-13-17(14(2)26-20(24-13)16(11-22)12-23-26)9-10-18(27)25-19(21(28)29-3)15-7-5-4-6-8-15/h4-8,12,19H,9-10H2,1-3H3,(H,25,27)
InChIKeyNSNFXTMSGVQTDR-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate

methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate (PubChem CID 60609725) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate
PubChem CID60609725
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C)c1ccccc1
InChIInChI=1S/C21H21N5O3/c1-13-17(14(2)26-20(24-13)16(11-22)12-23-26)9-10-18(27)25-19(21(28)29-3)15-7-5-4-6-8-15/h4-8,12,19H,9-10H2,1-3H3,(H,25,27)
InChIKeyNSNFXTMSGVQTDR-UHFFFAOYSA-N
XLogP2.18
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate with MolForge

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Related Compounds

N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide
CID 46456871
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-sulfamoylphenyl)ethyl]propanamide
CID 55628734
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 51949703
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55876598
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
CID 86971040
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 55622666
N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 47056071
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-prop-2-enylpropanamide
CID 46404551
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3,4-dihydroxyphenyl)propan-2-yl]propanamide
CID 75477307
N-[4-(carbamoylamino)-3-methoxyphenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 71849153
N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]pyridine-3-carbohydrazide
CID 55624516
N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 46412579

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate (CID 60609725) is methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate is COC(=O)C(NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C)c1ccccc1.
What is the InChIKey of methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate?
The InChIKey is NSNFXTMSGVQTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-17(14(2)26-20(24-13)16(11-22)12-23-26)9-10-18(27)25-19(21(28)29-3)15-7-5-4-6-8-15/h4-8,12,19H,9-10H2,1-3H3,(H,25,27).
What are the key properties of methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate?
methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate has a molecular weight of 391.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate is sourced from PubChem (CID 60609725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).