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

C14H15IN4O3 — CID 87535912

IUPACethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(CCO)c2c1CCc1cnc(I)nc1-2
InChIInChI=1S/C14H15IN4O3/c1-2-22-13(21)11-9-4-3-8-7-16-14(15)17-10(8)12(9)19(18-11)5-6-20/h7,20H,2-6H2,1H3
InChIKeyURJRVRIWEDQFQX-UHFFFAOYSA-N
MW414.20 g/mol
LogP1.21
Rot. Bonds4

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

ethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 87535912) has the molecular formula C14H15IN4O3 and a molecular weight of 414.20 g/mol. Its IUPAC name is ethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID87535912
Molecular FormulaC14H15IN4O3
Molecular Weight414.20 g/mol
Exact Mass414.02
IUPAC Nameethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(CCO)c2c1CCc1cnc(I)nc1-2
InChIInChI=1S/C14H15IN4O3/c1-2-22-13(21)11-9-4-3-8-7-16-14(15)17-10(8)12(9)19(18-11)5-6-20/h7,20H,2-6H2,1H3
InChIKeyURJRVRIWEDQFQX-UHFFFAOYSA-N
XLogP1.21
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.20
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 68936709
8-(cyclopentylamino)-1-(2-hydroxyethyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 45139613
ethyl 8-[3-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 68939279
ethyl 1-(2-hydroxyethyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 82585817
1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 57388810
8-ethoxy-1-(piperidin-4-ylmethyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 67975450
1-[3-(dimethylamino)propyl]-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 57388887
ethyl 8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 67203280
1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 143697717
1,8-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carbonyl fluoride;ethane
CID 143697704
1-[3-(dimethylamino)propyl]-8-ethoxy-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;8-ethoxy-1-piperidin-4-yl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 158987349
ethyl 2-iodo-4-methylpyrimidine-5-carboxylate
CID 89308178

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 87535912) is ethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(CCO)c2c1CCc1cnc(I)nc1-2.
What is the InChIKey of ethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is URJRVRIWEDQFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN4O3/c1-2-22-13(21)11-9-4-3-8-7-16-14(15)17-10(8)12(9)19(18-11)5-6-20/h7,20H,2-6H2,1H3.
What are the key properties of ethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
ethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 414.20 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxyethyl)-8-iodo-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 87535912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).