N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H20F5N5O4 — CID 19457761

IUPACN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(OCC(F)F)cc([N+](=O)[O-])c4)c3n2)cc1
InChIInChI=1S/C25H20F5N5O4/c1-13(2)14-3-5-15(6-4-14)20-10-21(25(28,29)30)34-23(33-20)19(11-31-34)24(36)32-16-7-17(35(37)38)9-18(8-16)39-12-22(26)27/h3-11,13,22H,12H2,1-2H3,(H,32,36)
InChIKeyVCMGYDFEZIBTDY-UHFFFAOYSA-N
MW549.46 g/mol
LogP6.34
Rot. Bonds8

About N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19457761) has the molecular formula C25H20F5N5O4 and a molecular weight of 549.46 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19457761
Molecular FormulaC25H20F5N5O4
Molecular Weight549.46 g/mol
Exact Mass549.14
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(OCC(F)F)cc([N+](=O)[O-])c4)c3n2)cc1
InChIInChI=1S/C25H20F5N5O4/c1-13(2)14-3-5-15(6-4-14)20-10-21(25(28,29)30)34-23(33-20)19(11-31-34)24(36)32-16-7-17(35(37)38)9-18(8-16)39-12-22(26)27/h3-11,13,22H,12H2,1-2H3,(H,32,36)
InChIKeyVCMGYDFEZIBTDY-UHFFFAOYSA-N
XLogP6.34
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.46
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19457761) is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(OCC(F)F)cc([N+](=O)[O-])c4)c3n2)cc1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VCMGYDFEZIBTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N5O4/c1-13(2)14-3-5-15(6-4-14)20-10-21(25(28,29)30)34-23(33-20)19(11-31-34)24(36)32-16-7-17(35(37)38)9-18(8-16)39-12-22(26)27/h3-11,13,22H,12H2,1-2H3,(H,32,36).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 549.46 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19457761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).