[1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate

C18H10Cl2N4O5 — CID 136950174

IUPAC[1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnn(-c2nc3ccc(Oc4cccc(Cl)c4Cl)cc3c(=O)[nH]2)c1
InChIInChI=1S/C18H10Cl2N4O5/c19-12-2-1-3-14(15(12)20)28-9-4-5-13-11(6-9)16(25)23-17(22-13)24-8-10(7-21-24)29-18(26)27/h1-8H,(H,26,27)(H,22,23,25)
InChIKeyQYADIQMUDUFQPI-UHFFFAOYSA-N
MW433.21 g/mol
LogP4.26
Rot. Bonds4

About [1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate

[1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate (PubChem CID 136950174) has the molecular formula C18H10Cl2N4O5 and a molecular weight of 433.21 g/mol. Its IUPAC name is [1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
PubChem CID136950174
Molecular FormulaC18H10Cl2N4O5
Molecular Weight433.21 g/mol
Exact Mass432.00
IUPAC Name[1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cnn(-c2nc3ccc(Oc4cccc(Cl)c4Cl)cc3c(=O)[nH]2)c1
InChIInChI=1S/C18H10Cl2N4O5/c19-12-2-1-3-14(15(12)20)28-9-4-5-13-11(6-9)16(25)23-17(22-13)24-8-10(7-21-24)29-18(26)27/h1-8H,(H,26,27)(H,22,23,25)
InChIKeyQYADIQMUDUFQPI-UHFFFAOYSA-N
XLogP4.26
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.21
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
CID 136950168
[1-(4-oxo-8-phenoxy-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
CID 136950318
[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950238
[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950271
[1-[7-(3-methylphenyl)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950228
1-[4-oxo-6-(3-phenylphenoxy)-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
CID 135895281
6-(3-phenylphenoxy)-2-pyrazol-1-yl-3H-quinazolin-4-one
CID 141277498
[1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329393
2-(4-methoxypyrazol-1-yl)-3H-quinazolin-4-one
CID 135782154
[1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329339
[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329367
7-phenoxy-2-pyrazol-1-yl-3H-quinazolin-4-one
CID 136641811

Frequently Asked Questions

What is the IUPAC name of [1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate (CID 136950174) is [1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate is O=C(O)Oc1cnn(-c2nc3ccc(Oc4cccc(Cl)c4Cl)cc3c(=O)[nH]2)c1.
What is the InChIKey of [1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
The InChIKey is QYADIQMUDUFQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N4O5/c19-12-2-1-3-14(15(12)20)28-9-4-5-13-11(6-9)16(25)23-17(22-13)24-8-10(7-21-24)29-18(26)27/h1-8H,(H,26,27)(H,22,23,25).
What are the key properties of [1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate?
[1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 433.21 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 136950174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).