3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine

C19H19FN4O6 — CID 157375009

IUPAC3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine
SMILESCOC(=O)c1cc(C(=O)O)n2ncc(OC(C)=O)c2n1.Cc1cc(CN)ccc1F
InChIInChI=1S/C11H9N3O6.C8H10FN/c1-5(15)20-8-4-12-14-7(10(16)17)3-6(11(18)19-2)13-9(8)14;1-6-4-7(5-10)2-3-8(6)9/h3-4H,1-2H3,(H,16,17);2-4H,5,10H2,1H3
InChIKeyBKFKIHYRFVYLHD-UHFFFAOYSA-N
MW418.38 g/mol
LogP1.73
Rot. Bonds4

About 3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine

3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine (PubChem CID 157375009) has the molecular formula C19H19FN4O6 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine.

Molecular Properties

Compound Name3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine
PubChem CID157375009
Molecular FormulaC19H19FN4O6
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine
SMILESCOC(=O)c1cc(C(=O)O)n2ncc(OC(C)=O)c2n1.Cc1cc(CN)ccc1F
InChIInChI=1S/C11H9N3O6.C8H10FN/c1-5(15)20-8-4-12-14-7(10(16)17)3-6(11(18)19-2)13-9(8)14;1-6-4-7(5-10)2-3-8(6)9/h3-4H,1-2H3,(H,16,17);2-4H,5,10H2,1H3
InChIKeyBKFKIHYRFVYLHD-UHFFFAOYSA-N
XLogP1.73
TPSA146.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 158751083
(4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 160591674
3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine
CID 159289475
[5-(aminomethyl)-2-fluorophenyl] acetate
CID 174670603
(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 159345378
7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-(aminomethyl)benzoate
CID 158478903
3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine
CID 159960070
6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
CID 160952040
methyl 2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-8-methylimidazo[1,2-a]pyridine-5-carboxylate
CID 70249523
8-fluoro-2-methoxycarbonylimidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 91517574
8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 158600111
5-(aminomethyl)-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 63722889

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine?
The IUPAC name of 3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine (CID 157375009) is 3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine.
What is the SMILES notation for 3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine?
The canonical SMILES for 3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine is COC(=O)c1cc(C(=O)O)n2ncc(OC(C)=O)c2n1.Cc1cc(CN)ccc1F.
What is the InChIKey of 3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine?
The InChIKey is BKFKIHYRFVYLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O6.C8H10FN/c1-5(15)20-8-4-12-14-7(10(16)17)3-6(11(18)19-2)13-9(8)14;1-6-4-7(5-10)2-3-8(6)9/h3-4H,1-2H3,(H,16,17);2-4H,5,10H2,1H3.
What are the key properties of 3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine?
3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine has a molecular weight of 418.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine is sourced from PubChem (CID 157375009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).