N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide

C26H25FN4O3 — CID 135656589

IUPACN-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1
InChIInChI=1S/C26H25FN4O3/c1-26(2)12-20-22(21(32)13-26)23(15-4-10-18(34-3)11-5-15)31-24(30-20)19(14-28-31)25(33)29-17-8-6-16(27)7-9-17/h4-11,14,23,30H,12-13H2,1-3H3,(H,29,33)
InChIKeyUHRVBPLRYXWNNA-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.94
Rot. Bonds4

About N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide

N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide (PubChem CID 135656589) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
PubChem CID135656589
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC NameN-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1
InChIInChI=1S/C26H25FN4O3/c1-26(2)12-20-22(21(32)13-26)23(15-4-10-18(34-3)11-5-15)31-24(30-20)19(14-28-31)25(33)29-17-8-6-16(27)7-9-17/h4-11,14,23,30H,12-13H2,1-3H3,(H,29,33)
InChIKeyUHRVBPLRYXWNNA-UHFFFAOYSA-N
XLogP4.94
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide (CID 135656589) is N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1.
What is the InChIKey of N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The InChIKey is UHRVBPLRYXWNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-26(2)12-20-22(21(32)13-26)23(15-4-10-18(34-3)11-5-15)31-24(30-20)19(14-28-31)25(33)29-17-8-6-16(27)7-9-17/h4-11,14,23,30H,12-13H2,1-3H3,(H,29,33).
What are the key properties of N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 135656589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).