5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H10Br2F3N5O3 — CID 19449596

IUPAC5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1cnn2c(C(F)(F)F)cc(C3CC3)nc12
InChIInChI=1S/C17H10Br2F3N5O3/c18-10-3-8(27(29)30)4-11(19)14(10)25-16(28)9-6-23-26-13(17(20,21)22)5-12(7-1-2-7)24-15(9)26/h3-7H,1-2H2,(H,25,28)
InChIKeyNBTKFADNMRSUCU-UHFFFAOYSA-N
MW549.10 g/mol
LogP5.31
Rot. Bonds4

About 5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19449596) has the molecular formula C17H10Br2F3N5O3 and a molecular weight of 549.10 g/mol. Its IUPAC name is 5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19449596
Molecular FormulaC17H10Br2F3N5O3
Molecular Weight549.10 g/mol
Exact Mass546.91
IUPAC Name5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1cnn2c(C(F)(F)F)cc(C3CC3)nc12
InChIInChI=1S/C17H10Br2F3N5O3/c18-10-3-8(27(29)30)4-11(19)14(10)25-16(28)9-6-23-26-13(17(20,21)22)5-12(7-1-2-7)24-15(9)26/h3-7H,1-2H2,(H,25,28)
InChIKeyNBTKFADNMRSUCU-UHFFFAOYSA-N
XLogP5.31
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.10
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19449596) is 5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1cnn2c(C(F)(F)F)cc(C3CC3)nc12.
What is the InChIKey of 5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NBTKFADNMRSUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2F3N5O3/c18-10-3-8(27(29)30)4-11(19)14(10)25-16(28)9-6-23-26-13(17(20,21)22)5-12(7-1-2-7)24-15(9)26/h3-7H,1-2H2,(H,25,28).
What are the key properties of 5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 549.10 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-(2,6-dibromo-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19449596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).