ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C14H14FIN4O2 — CID 87535902

IUPACethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(CCF)c2c1CCc1cnc(I)nc1-2
InChIInChI=1S/C14H14FIN4O2/c1-2-22-13(21)11-9-4-3-8-7-17-14(16)18-10(8)12(9)20(19-11)6-5-15/h7H,2-6H2,1H3
InChIKeyLUMWKXDREXNRKV-UHFFFAOYSA-N
MW416.19 g/mol
LogP2.19
Rot. Bonds4

About ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 87535902) has the molecular formula C14H14FIN4O2 and a molecular weight of 416.19 g/mol. Its IUPAC name is ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID87535902
Molecular FormulaC14H14FIN4O2
Molecular Weight416.19 g/mol
Exact Mass416.01
IUPAC Nameethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(CCF)c2c1CCc1cnc(I)nc1-2
InChIInChI=1S/C14H14FIN4O2/c1-2-22-13(21)11-9-4-3-8-7-17-14(16)18-10(8)12(9)20(19-11)6-5-15/h7H,2-6H2,1H3
InChIKeyLUMWKXDREXNRKV-UHFFFAOYSA-N
XLogP2.19
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxylic acid
CID 44129603
ethyl 8-anilino-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate
CID 44232942
ethyl 8-anilino-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate
CID 44235649
Ethyl 2-amino-9-benzyl-5,6-dihydropyrrolo[3,2-h]quinazoline-8-carboxylate
CID 53361483
Ethyl 8-anilino-1,4-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 145991998
Ethyl 2-amino-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-8-carboxylate
CID 89610844
ethyl 8-amino-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate
CID 24993827
8-Amino-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
CID 67076101
Ethyl 1-methyl-8-([(trifluoromethyl)sulfonyl]oxy}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate
CID 45141798
Ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 57444124
8-Iodo-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride
CID 57444154
Ethyl 3-methyl-13-[4-(trifluoromethyl)phenyl]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate
CID 60152329

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 87535902) is ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(CCF)c2c1CCc1cnc(I)nc1-2.
What is the InChIKey of ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is LUMWKXDREXNRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FIN4O2/c1-2-22-13(21)11-9-4-3-8-7-17-14(16)18-10(8)12(9)20(19-11)6-5-15/h7H,2-6H2,1H3.
What are the key properties of ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 416.19 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluoroethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 87535902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).