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

C18H15F3N6O — CID 46886956

IUPAC1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(C(F)(F)F)cc3)ncc1CC2
InChIInChI=1S/C18H15F3N6O/c1-27-15-12(14(26-27)16(22)28)7-2-9-8-23-17(25-13(9)15)24-11-5-3-10(4-6-11)18(19,20)21/h3-6,8H,2,7H2,1H3,(H2,22,28)(H,23,24,25)
InChIKeyHJKBVLZABNNRFO-UHFFFAOYSA-N
MW388.35 g/mol
LogP2.84
Rot. Bonds3

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

1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 46886956) has the molecular formula C18H15F3N6O and a molecular weight of 388.35 g/mol. Its IUPAC name is 1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID46886956
Molecular FormulaC18H15F3N6O
Molecular Weight388.35 g/mol
Exact Mass388.13
IUPAC Name1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(C(F)(F)F)cc3)ncc1CC2
InChIInChI=1S/C18H15F3N6O/c1-27-15-12(14(26-27)16(22)28)7-2-9-8-23-17(25-13(9)15)24-11-5-3-10(4-6-11)18(19,20)21/h3-6,8H,2,7H2,1H3,(H2,22,28)(H,23,24,25)
InChIKeyHJKBVLZABNNRFO-UHFFFAOYSA-N
XLogP2.84
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 46886956) is 1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(C(F)(F)F)cc3)ncc1CC2.
What is the InChIKey of 1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is HJKBVLZABNNRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O/c1-27-15-12(14(26-27)16(22)28)7-2-9-8-23-17(25-13(9)15)24-11-5-3-10(4-6-11)18(19,20)21/h3-6,8H,2,7H2,1H3,(H2,22,28)(H,23,24,25).
What are the key properties of 1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 388.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 46886956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).