[(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H13F2N5O2S — CID 19324367

IUPAC[(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESN/C(=N\OC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)c1cccs1
InChIInChI=1S/C19H13F2N5O2S/c20-16(21)14-9-13(11-5-2-1-3-6-11)24-18-12(10-23-26(14)18)19(27)28-25-17(22)15-7-4-8-29-15/h1-10,16H,(H2,22,25)
InChIKeyLALDSSQGPRSFLG-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.87
Rot. Bonds5

About [(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19324367) has the molecular formula C19H13F2N5O2S and a molecular weight of 413.41 g/mol. Its IUPAC name is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID19324367
Molecular FormulaC19H13F2N5O2S
Molecular Weight413.41 g/mol
Exact Mass413.08
IUPAC Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESN/C(=N\OC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)c1cccs1
InChIInChI=1S/C19H13F2N5O2S/c20-16(21)14-9-13(11-5-2-1-3-6-11)24-18-12(10-23-26(14)18)19(27)28-25-17(22)15-7-4-8-29-15/h1-10,16H,(H2,22,25)
InChIKeyLALDSSQGPRSFLG-UHFFFAOYSA-N
XLogP3.87
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020409
7-(difluoromethyl)-5-phenyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 969823
7-(difluoromethyl)-N-methyl-N,5-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2056140
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19295886
7-(difluoromethyl)-N-(3-methylbutyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3596557
N-benzyl-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3553852
N-[2-(difluoromethoxy)phenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447241
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19296300
ethyl 7-(difluoromethyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4773420
N-(5-carbamoyl-1-methylpyrazol-4-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4867890
7-(difluoromethyl)-5-phenyl-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5074183
7-(difluoromethyl)-N-(3-hydroxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447322

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19324367) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate is N/C(=N\OC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)c1cccs1.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is LALDSSQGPRSFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O2S/c20-16(21)14-9-13(11-5-2-1-3-6-11)24-18-12(10-23-26(14)18)19(27)28-25-17(22)15-7-4-8-29-15/h1-10,16H,(H2,22,25).
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 413.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19324367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).