(5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C18H17FN4O4 — CID 9455314

IUPAC(5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)Oc3cc(F)ccc3[N+](=O)[O-])c(C)n2n1
InChIInChI=1S/C18H17FN4O4/c1-10-8-17-20-11(2)14(12(3)22(17)21-10)5-7-18(24)27-16-9-13(19)4-6-15(16)23(25)26/h4,6,8-9H,5,7H2,1-3H3
InChIKeyBUJPLZRDPGNWBZ-UHFFFAOYSA-N
MW372.36 g/mol
LogP3.24
Rot. Bonds5

About (5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

(5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 9455314) has the molecular formula C18H17FN4O4 and a molecular weight of 372.36 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID9455314
Molecular FormulaC18H17FN4O4
Molecular Weight372.36 g/mol
Exact Mass372.12
IUPAC Name(5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)Oc3cc(F)ccc3[N+](=O)[O-])c(C)n2n1
InChIInChI=1S/C18H17FN4O4/c1-10-8-17-20-11(2)14(12(3)22(17)21-10)5-7-18(24)27-16-9-13(19)4-6-15(16)23(25)26/h4,6,8-9H,5,7H2,1-3H3
InChIKeyBUJPLZRDPGNWBZ-UHFFFAOYSA-N
XLogP3.24
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate
CID 9455367
[(1S)-1-(3-nitrophenyl)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 9064390
3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7129126
N-[(4-fluorophenyl)methyl]-N-methyl-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 51200959
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
CID 91712671
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 9064453
2-(5-fluoro-2-nitrophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7701837
(6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 30699981
1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 92555581
1-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 60581587
(5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 52893791

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 9455314) is (5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)Oc3cc(F)ccc3[N+](=O)[O-])c(C)n2n1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is BUJPLZRDPGNWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4/c1-10-8-17-20-11(2)14(12(3)22(17)21-10)5-7-18(24)27-16-9-13(19)4-6-15(16)23(25)26/h4,6,8-9H,5,7H2,1-3H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
(5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 372.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 9455314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).