5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride

C24H24ClF3N4O6 — CID 159932777

IUPAC5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2N.COC(=O)c1cc(C(=O)O)n2nc(C(F)(F)F)cc2n1.Cl
InChIInChI=1S/C14H17NO2.C10H6F3N3O4.ClH/c1-3-8-17-14(16)11-4-5-12-10(9(11)2)6-7-13(12)15;1-20-9(19)4-2-5(8(17)18)16-7(14-4)3-6(15-16)10(11,12)13;/h3-5,13H,1,6-8,15H2,2H3;2-3H,1H3,(H,17,18);1H/t13-;;/m0../s1
InChIKeyWUYRSNGSXCTUAN-GXKRWWSZSA-N
MW556.93 g/mol
LogP3.94
Rot. Bonds5

About 5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride

5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride (PubChem CID 159932777) has the molecular formula C24H24ClF3N4O6 and a molecular weight of 556.93 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride.

Molecular Properties

Compound Name5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride
PubChem CID159932777
Molecular FormulaC24H24ClF3N4O6
Molecular Weight556.93 g/mol
Exact Mass556.13
IUPAC Name5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2N.COC(=O)c1cc(C(=O)O)n2nc(C(F)(F)F)cc2n1.Cl
InChIInChI=1S/C14H17NO2.C10H6F3N3O4.ClH/c1-3-8-17-14(16)11-4-5-12-10(9(11)2)6-7-13(12)15;1-20-9(19)4-2-5(8(17)18)16-7(14-4)3-6(15-16)10(11,12)13;/h3-5,13H,1,6-8,15H2,2H3;2-3H,1H3,(H,17,18);1H/t13-;;/m0../s1
InChIKeyWUYRSNGSXCTUAN-GXKRWWSZSA-N
XLogP3.94
TPSA146.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.93
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?
The IUPAC name of 5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride (CID 159932777) is 5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride.
What is the SMILES notation for 5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?
The canonical SMILES for 5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2N.COC(=O)c1cc(C(=O)O)n2nc(C(F)(F)F)cc2n1.Cl.
What is the InChIKey of 5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?
The InChIKey is WUYRSNGSXCTUAN-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H17NO2.C10H6F3N3O4.ClH/c1-3-8-17-14(16)11-4-5-12-10(9(11)2)6-7-13(12)15;1-20-9(19)4-2-5(8(17)18)16-7(14-4)3-6(15-16)10(11,12)13;/h3-5,13H,1,6-8,15H2,2H3;2-3H,1H3,(H,17,18);1H/t13-;;/m0../s1.
What are the key properties of 5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride?
5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride has a molecular weight of 556.93 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;prop-2-enyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;hydrochloride is sourced from PubChem (CID 159932777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).