(3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C19H22F2N4O4 — CID 158751083

IUPAC(3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESC.COC(=O)c1cc(C)n2ncc(OC(C)=O)c2n1.NCc1ccc(F)c(F)c1
InChIInChI=1S/C11H11N3O4.C7H7F2N.CH4/c1-6-4-8(11(16)17-3)13-10-9(18-7(2)15)5-12-14(6)10;8-6-2-1-5(4-10)3-7(6)9;/h4-5H,1-3H3;1-3H,4,10H2;1H4
InChIKeyINMJBSYZTMTWFS-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.81
Rot. Bonds3

About (3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate

(3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 158751083) has the molecular formula C19H22F2N4O4 and a molecular weight of 408.41 g/mol. Its IUPAC name is (3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID158751083
Molecular FormulaC19H22F2N4O4
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Name(3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESC.COC(=O)c1cc(C)n2ncc(OC(C)=O)c2n1.NCc1ccc(F)c(F)c1
InChIInChI=1S/C11H11N3O4.C7H7F2N.CH4/c1-6-4-8(11(16)17-3)13-10-9(18-7(2)15)5-12-14(6)10;8-6-2-1-5(4-10)3-7(6)9;/h4-5H,1-3H3;1-3H,4,10H2;1H4
InChIKeyINMJBSYZTMTWFS-UHFFFAOYSA-N
XLogP2.81
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of (3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 158751083) is (3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for (3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for (3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate is C.COC(=O)c1cc(C)n2ncc(OC(C)=O)c2n1.NCc1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is INMJBSYZTMTWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4.C7H7F2N.CH4/c1-6-4-8(11(16)17-3)13-10-9(18-7(2)15)5-12-14(6)10;8-6-2-1-5(4-10)3-7(6)9;/h4-5H,1-3H3;1-3H,4,10H2;1H4.
What are the key properties of (3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
(3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 158751083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).