(4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate

C18H18FN5O5 — CID 160591674

IUPAC(4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)n2ncc([N+](=O)[O-])c2n1.Cc1cc(CN)ccc1F
InChIInChI=1S/C10H8N4O5.C8H10FN/c1-5(15)7-3-6(10(16)19-2)12-9-8(14(17)18)4-11-13(7)9;1-6-4-7(5-10)2-3-8(6)9/h3-4H,1-2H3;2-4H,5,10H2,1H3
InChIKeyIYPHBWGMDMLXCZ-UHFFFAOYSA-N
MW403.37 g/mol
LogP2.22
Rot. Bonds4

About (4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate

(4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 160591674) has the molecular formula C18H18FN5O5 and a molecular weight of 403.37 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID160591674
Molecular FormulaC18H18FN5O5
Molecular Weight403.37 g/mol
Exact Mass403.13
IUPAC Name(4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)n2ncc([N+](=O)[O-])c2n1.Cc1cc(CN)ccc1F
InChIInChI=1S/C10H8N4O5.C8H10FN/c1-5(15)7-3-6(10(16)19-2)12-9-8(14(17)18)4-11-13(7)9;1-6-4-7(5-10)2-3-8(6)9/h3-4H,1-2H3;2-4H,5,10H2,1H3
InChIKeyIYPHBWGMDMLXCZ-UHFFFAOYSA-N
XLogP2.22
TPSA142.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine
CID 157375009
(3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 158751083
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
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
methyl 2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-8-methylimidazo[1,2-a]pyridine-5-carboxylate
CID 70249523
5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462500
5-(aminomethyl)-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 63722889
[4-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 114417368
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
methyl 5-(aminomethyl)-3-fluoropyridine-2-carboxylate
CID 117275720
(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
methyl 3-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59461253

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of (4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 160591674) is (4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for (4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for (4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(C(C)=O)n2ncc([N+](=O)[O-])c2n1.Cc1cc(CN)ccc1F.
What is the InChIKey of (4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is IYPHBWGMDMLXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O5.C8H10FN/c1-5(15)7-3-6(10(16)19-2)12-9-8(14(17)18)4-11-13(7)9;1-6-4-7(5-10)2-3-8(6)9/h3-4H,1-2H3;2-4H,5,10H2,1H3.
What are the key properties of (4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate?
(4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 403.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methylphenyl)methanamine;methyl 7-acetyl-3-nitropyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 160591674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).