1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane

C14H17FN4O — CID 143697704

IUPAC1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane
SMILESCC.Cc1ncc2c(n1)-c1c(c(C(=O)F)nn1C)CC2
InChIInChI=1S/C12H11FN4O.C2H6/c1-6-14-5-7-3-4-8-10(12(13)18)16-17(2)11(8)9(7)15-6;1-2/h5H,3-4H2,1-2H3;1-2H3
InChIKeyHQPVRUGUAIWKFH-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.42
Rot. Bonds1

About 1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane

1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane (PubChem CID 143697704) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane.

Molecular Properties

Compound Name1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane
PubChem CID143697704
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane
SMILESCC.Cc1ncc2c(n1)-c1c(c(C(=O)F)nn1C)CC2
InChIInChI=1S/C12H11FN4O.C2H6/c1-6-14-5-7-3-4-8-10(12(13)18)16-17(2)11(8)9(7)15-6;1-2/h5H,3-4H2,1-2H3;1-2H3
InChIKeyHQPVRUGUAIWKFH-UHFFFAOYSA-N
XLogP2.42
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane?
The IUPAC name of 1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane (CID 143697704) is 1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane.
What is the SMILES notation for 1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane?
The canonical SMILES for 1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane is CC.Cc1ncc2c(n1)-c1c(c(C(=O)F)nn1C)CC2.
What is the InChIKey of 1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane?
The InChIKey is HQPVRUGUAIWKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O.C2H6/c1-6-14-5-7-3-4-8-10(12(13)18)16-17(2)11(8)9(7)15-6;1-2/h5H,3-4H2,1-2H3;1-2H3.
What are the key properties of 1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane?
1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane has a molecular weight of 276.31 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane is sourced from PubChem (CID 143697704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).