N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide

C26H16ClF3N4O2 — CID 155543204

IUPACN-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1)c1ccccc1
InChIInChI=1S/C26H16ClF3N4O2/c27-18-10-6-16(7-11-18)22-23(26(28,29)30)33-34-21(35)14-20(32-24(22)34)15-8-12-19(13-9-15)31-25(36)17-4-2-1-3-5-17/h1-14,33H,(H,31,36)
InChIKeyMVYBGEZJHJDSKV-UHFFFAOYSA-N
MW508.89 g/mol
LogP6.28
Rot. Bonds4

About N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide

N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide (PubChem CID 155543204) has the molecular formula C26H16ClF3N4O2 and a molecular weight of 508.89 g/mol. Its IUPAC name is N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
PubChem CID155543204
Molecular FormulaC26H16ClF3N4O2
Molecular Weight508.89 g/mol
Exact Mass508.09
IUPAC NameN-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1)c1ccccc1
InChIInChI=1S/C26H16ClF3N4O2/c27-18-10-6-16(7-11-18)22-23(26(28,29)30)33-34-21(35)14-20(32-24(22)34)15-8-12-19(13-9-15)31-25(36)17-4-2-1-3-5-17/h1-14,33H,(H,31,36)
InChIKeyMVYBGEZJHJDSKV-UHFFFAOYSA-N
XLogP6.28
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide?
The IUPAC name of N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide (CID 155543204) is N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide is O=C(Nc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide?
The InChIKey is MVYBGEZJHJDSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF3N4O2/c27-18-10-6-16(7-11-18)22-23(26(28,29)30)33-34-21(35)14-20(32-24(22)34)15-8-12-19(13-9-15)31-25(36)17-4-2-1-3-5-17/h1-14,33H,(H,31,36).
What are the key properties of N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide?
N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide has a molecular weight of 508.89 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide is sourced from PubChem (CID 155543204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).