8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C18H16F3N7O2 — CID 52943186

IUPAC8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N)ccc3OC(F)(F)F)ncc1CC2
InChIInChI=1S/C18H16F3N7O2/c1-28-15-10(14(27-28)16(23)29)4-2-8-7-24-17(26-13(8)15)25-11-6-9(22)3-5-12(11)30-18(19,20)21/h3,5-7H,2,4,22H2,1H3,(H2,23,29)(H,24,25,26)
InChIKeyNCDFJOWBEBTLBV-UHFFFAOYSA-N
MW419.37 g/mol
LogP2.30
Rot. Bonds4

About 8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 52943186) has the molecular formula C18H16F3N7O2 and a molecular weight of 419.37 g/mol. Its IUPAC name is 8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID52943186
Molecular FormulaC18H16F3N7O2
Molecular Weight419.37 g/mol
Exact Mass419.13
IUPAC Name8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N)ccc3OC(F)(F)F)ncc1CC2
InChIInChI=1S/C18H16F3N7O2/c1-28-15-10(14(27-28)16(23)29)4-2-8-7-24-17(26-13(8)15)25-11-6-9(22)3-5-12(11)30-18(19,20)21/h3,5-7H,2,4,22H2,1H3,(H2,23,29)(H,24,25,26)
InChIKeyNCDFJOWBEBTLBV-UHFFFAOYSA-N
XLogP2.30
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 52943186) is 8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N)ccc3OC(F)(F)F)ncc1CC2.
What is the InChIKey of 8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is NCDFJOWBEBTLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O2/c1-28-15-10(14(27-28)16(23)29)4-2-8-7-24-17(26-13(8)15)25-11-6-9(22)3-5-12(11)30-18(19,20)21/h3,5-7H,2,4,22H2,1H3,(H2,23,29)(H,24,25,26).
What are the key properties of 8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 419.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-amino-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 52943186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).