3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid

C20H19FN6O3 — CID 70495358

IUPAC3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid
SMILESNC(=O)c1c2c(nn1CCCNC(=O)O)-c1nc(-c3ccc(F)cc3)ncc1CC2
InChIInChI=1S/C20H19FN6O3/c21-13-5-2-11(3-6-13)19-24-10-12-4-7-14-16(15(12)25-19)26-27(17(14)18(22)28)9-1-8-23-20(29)30/h2-3,5-6,10,23H,1,4,7-9H2,(H2,22,28)(H,29,30)
InChIKeyUFVYOMGKYVAHCE-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.00
Rot. Bonds6

About 3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid

3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid (PubChem CID 70495358) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid.

Molecular Properties

Compound Name3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid
PubChem CID70495358
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid
SMILESNC(=O)c1c2c(nn1CCCNC(=O)O)-c1nc(-c3ccc(F)cc3)ncc1CC2
InChIInChI=1S/C20H19FN6O3/c21-13-5-2-11(3-6-13)19-24-10-12-4-7-14-16(15(12)25-19)26-27(17(14)18(22)28)9-1-8-23-20(29)30/h2-3,5-6,10,23H,1,4,7-9H2,(H2,22,28)(H,29,30)
InChIKeyUFVYOMGKYVAHCE-UHFFFAOYSA-N
XLogP2.00
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid?
The IUPAC name of 3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid (CID 70495358) is 3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid.
What is the SMILES notation for 3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid?
The canonical SMILES for 3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid is NC(=O)c1c2c(nn1CCCNC(=O)O)-c1nc(-c3ccc(F)cc3)ncc1CC2.
What is the InChIKey of 3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid?
The InChIKey is UFVYOMGKYVAHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c21-13-5-2-11(3-6-13)19-24-10-12-4-7-14-16(15(12)25-19)26-27(17(14)18(22)28)9-1-8-23-20(29)30/h2-3,5-6,10,23H,1,4,7-9H2,(H2,22,28)(H,29,30).
What are the key properties of 3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid?
3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid has a molecular weight of 410.41 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carbamoyl-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,3-h]quinazolin-2-yl]propylcarbamic acid is sourced from PubChem (CID 70495358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).