3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide

C18H15FN6O3 — CID 55622817

IUPAC3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN6O3/c1-10-14(11(2)24-18(22-10)12(8-20)9-21-24)4-6-17(26)23-13-3-5-15(19)16(7-13)25(27)28/h3,5,7,9H,4,6H2,1-2H3,(H,23,26)
InChIKeyOHTBLGYSUBCPON-UHFFFAOYSA-N
MW382.36 g/mol
LogP2.84
Rot. Bonds5

About 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide

3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide (PubChem CID 55622817) has the molecular formula C18H15FN6O3 and a molecular weight of 382.36 g/mol. Its IUPAC name is 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide
PubChem CID55622817
Molecular FormulaC18H15FN6O3
Molecular Weight382.36 g/mol
Exact Mass382.12
IUPAC Name3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN6O3/c1-10-14(11(2)24-18(22-10)12(8-20)9-21-24)4-6-17(26)23-13-3-5-15(19)16(7-13)25(27)28/h3,5,7,9H,4,6H2,1-2H3,(H,23,26)
InChIKeyOHTBLGYSUBCPON-UHFFFAOYSA-N
XLogP2.84
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.84
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

N-[4-(carbamoylamino)-3-methoxyphenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 71849153
N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 46412579
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-2-methoxyphenyl)propanamide
CID 86930802
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-prop-2-enylpropanamide
CID 46404551
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]propanamide
CID 55672002
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-(furan-2-ylmethoxymethyl)phenyl]propanamide
CID 55806725
N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 60621717
2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide
CID 55623710
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 7491646
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
CID 86971040
N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide
CID 46456871

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide?
The IUPAC name of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide (CID 55622817) is 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide?
The canonical SMILES for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide is Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide?
The InChIKey is OHTBLGYSUBCPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3/c1-10-14(11(2)24-18(22-10)12(8-20)9-21-24)4-6-17(26)23-13-3-5-15(19)16(7-13)25(27)28/h3,5,7,9H,4,6H2,1-2H3,(H,23,26).
What are the key properties of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide?
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide has a molecular weight of 382.36 g/mol, XLogP of 2.84, 5 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-(4-fluoro-3-nitrophenyl)propanamide is sourced from PubChem (CID 55622817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).