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

C14H9F4N5O2S — CID 19296376

IUPAC[(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESN/C(=N\OC(=O)c1cc2nc(C(F)F)cc(C(F)F)n2n1)c1cccs1
InChIInChI=1S/C14H9F4N5O2S/c15-11(16)6-4-8(12(17)18)23-10(20-6)5-7(21-23)14(24)25-22-13(19)9-2-1-3-26-9/h1-5,11-12H,(H2,19,22)
InChIKeyBQPCBDKCBDLPQK-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.14
Rot. Bonds5

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

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 19296376) has the molecular formula C14H9F4N5O2S and a molecular weight of 387.32 g/mol. Its IUPAC name is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID19296376
Molecular FormulaC14H9F4N5O2S
Molecular Weight387.32 g/mol
Exact Mass387.04
IUPAC Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESN/C(=N\OC(=O)c1cc2nc(C(F)F)cc(C(F)F)n2n1)c1cccs1
InChIInChI=1S/C14H9F4N5O2S/c15-11(16)6-4-8(12(17)18)23-10(20-6)5-7(21-23)14(24)25-22-13(19)9-2-1-3-26-9/h1-5,11-12H,(H2,19,22)
InChIKeyBQPCBDKCBDLPQK-UHFFFAOYSA-N
XLogP3.14
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 19296376) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is N/C(=N\OC(=O)c1cc2nc(C(F)F)cc(C(F)F)n2n1)c1cccs1.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is BQPCBDKCBDLPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N5O2S/c15-11(16)6-4-8(12(17)18)23-10(20-6)5-7(21-23)14(24)25-22-13(19)9-2-1-3-26-9/h1-5,11-12H,(H2,19,22).
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 387.32 g/mol, XLogP of 3.14, 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] 5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 19296376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).