(3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate

C21H18F2N4O4S — CID 161113232

IUPAC(3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n2nc(-c3cccs3)cc2n1.NCc1ccc(F)c(F)c1
InChIInChI=1S/C14H11N3O4S.C7H7F2N/c1-20-13(18)9-6-10(14(19)21-2)17-12(15-9)7-8(16-17)11-4-3-5-22-11;8-6-2-1-5(4-10)3-7(6)9/h3-7H,1-2H3;1-3H,4,10H2
InChIKeyUJYZCSZFNQLDPH-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.45
Rot. Bonds4

About (3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate

(3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate (PubChem CID 161113232) has the molecular formula C21H18F2N4O4S and a molecular weight of 460.46 g/mol. Its IUPAC name is (3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate.

Molecular Properties

Compound Name(3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate
PubChem CID161113232
Molecular FormulaC21H18F2N4O4S
Molecular Weight460.46 g/mol
Exact Mass460.10
IUPAC Name(3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n2nc(-c3cccs3)cc2n1.NCc1ccc(F)c(F)c1
InChIInChI=1S/C14H11N3O4S.C7H7F2N/c1-20-13(18)9-6-10(14(19)21-2)17-12(15-9)7-8(16-17)11-4-3-5-22-11;8-6-2-1-5(4-10)3-7(6)9/h3-7H,1-2H3;1-3H,4,10H2
InChIKeyUJYZCSZFNQLDPH-UHFFFAOYSA-N
XLogP3.45
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-methoxycarbonyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 59461413
tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461845
N-[(4-fluorophenyl)methyl]-7-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 53040500
methyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4767067
methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate
CID 139512431
N-(3-methoxyphenyl)-7-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 53040480
N-(3,4-dimethoxyphenyl)-7-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 53040477
(3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 158751083
N'-(5-ethyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine
CID 82270798
ethyl 7-(3,4-difluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 164946423
(2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)methanamine
CID 103316839
5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid
CID 90695501

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate?
The IUPAC name of (3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate (CID 161113232) is (3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate.
What is the SMILES notation for (3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate?
The canonical SMILES for (3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate is COC(=O)c1cc(C(=O)OC)n2nc(-c3cccs3)cc2n1.NCc1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate?
The InChIKey is UJYZCSZFNQLDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S.C7H7F2N/c1-20-13(18)9-6-10(14(19)21-2)17-12(15-9)7-8(16-17)11-4-3-5-22-11;8-6-2-1-5(4-10)3-7(6)9/h3-7H,1-2H3;1-3H,4,10H2.
What are the key properties of (3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate?
(3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate has a molecular weight of 460.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)methanamine;dimethyl 2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate is sourced from PubChem (CID 161113232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).