3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide

C20H20N6O3 — CID 55876598

IUPAC3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N6O3/c1-12(15-5-4-6-17(9-15)26(28)29)23-19(27)8-7-18-13(2)24-20-16(10-21)11-22-25(20)14(18)3/h4-6,9,11-12H,7-8H2,1-3H3,(H,23,27)
InChIKeyRNBMAMTZMMDQKF-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.94
Rot. Bonds6

About 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide

3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide (PubChem CID 55876598) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide
PubChem CID55876598
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N6O3/c1-12(15-5-4-6-17(9-15)26(28)29)23-19(27)8-7-18-13(2)24-20-16(10-21)11-22-25(20)14(18)3/h4-6,9,11-12H,7-8H2,1-3H3,(H,23,27)
InChIKeyRNBMAMTZMMDQKF-UHFFFAOYSA-N
XLogP2.94
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-sulfamoylphenyl)ethyl]propanamide
CID 55628734
N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide
CID 46456871
methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate
CID 60609725
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide
CID 97026051
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-(3,4-dihydroxyphenyl)propan-2-yl]propanamide
CID 75477307
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55622817
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
CID 86971040
5,7-dimethyl-6-[3-oxo-3-[1-(3-propan-2-yloxyphenyl)ethylamino]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55849152
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-prop-2-enylpropanamide
CID 46404551
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 55623654

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide?
The IUPAC name of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide (CID 55876598) is 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide.
What is the SMILES notation for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide?
The canonical SMILES for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide is Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide?
The InChIKey is RNBMAMTZMMDQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-12(15-5-4-6-17(9-15)26(28)29)23-19(27)8-7-18-13(2)24-20-16(10-21)11-22-25(20)14(18)3/h4-6,9,11-12H,7-8H2,1-3H3,(H,23,27).
What are the key properties of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide?
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide has a molecular weight of 392.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide is sourced from PubChem (CID 55876598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).