N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C16H11BrF4N4O — CID 137305007

IUPACN-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=C1C=C(CF)n2ncc(C(=O)Nc3ccc(Br)cc3C(F)(F)F)c2N1
InChIInChI=1S/C16H11BrF4N4O/c1-8-4-10(6-18)25-14(23-8)11(7-22-25)15(26)24-13-3-2-9(17)5-12(13)16(19,20)21/h2-5,7,23H,1,6H2,(H,24,26)
InChIKeyOYHMDGJFCIWQSI-UHFFFAOYSA-N
MW431.19 g/mol
LogP4.67
Rot. Bonds3

About N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137305007) has the molecular formula C16H11BrF4N4O and a molecular weight of 431.19 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137305007
Molecular FormulaC16H11BrF4N4O
Molecular Weight431.19 g/mol
Exact Mass430.01
IUPAC NameN-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=C1C=C(CF)n2ncc(C(=O)Nc3ccc(Br)cc3C(F)(F)F)c2N1
InChIInChI=1S/C16H11BrF4N4O/c1-8-4-10(6-18)25-14(23-8)11(7-22-25)15(26)24-13-3-2-9(17)5-12(13)16(19,20)21/h2-5,7,23H,1,6H2,(H,24,26)
InChIKeyOYHMDGJFCIWQSI-UHFFFAOYSA-N
XLogP4.67
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.19
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137305007) is N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=C1C=C(CF)n2ncc(C(=O)Nc3ccc(Br)cc3C(F)(F)F)c2N1.
What is the InChIKey of N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OYHMDGJFCIWQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF4N4O/c1-8-4-10(6-18)25-14(23-8)11(7-22-25)15(26)24-13-3-2-9(17)5-12(13)16(19,20)21/h2-5,7,23H,1,6H2,(H,24,26).
What are the key properties of N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 431.19 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethyl)phenyl]-7-(fluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137305007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).