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

C21H14ClF3N4O2 — CID 130192984

IUPACN-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C21H14ClF3N4O2/c1-11(30)26-15-8-4-12(5-9-15)16-10-17(31)29-20(27-16)18(19(28-29)21(23,24)25)13-2-6-14(22)7-3-13/h2-10,28H,1H3,(H,26,30)
InChIKeyBQELCBAKYFKSBM-UHFFFAOYSA-N
MW446.82 g/mol
LogP4.99
Rot. Bonds3

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

N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 130192984) has the molecular formula C21H14ClF3N4O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
PubChem CID130192984
Molecular FormulaC21H14ClF3N4O2
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC NameN-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C21H14ClF3N4O2/c1-11(30)26-15-8-4-12(5-9-15)16-10-17(31)29-20(27-16)18(19(28-29)21(23,24)25)13-2-6-14(22)7-3-13/h2-10,28H,1H3,(H,26,30)
InChIKeyBQELCBAKYFKSBM-UHFFFAOYSA-N
XLogP4.99
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 54.99
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]acetamide?
The IUPAC name of N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide (CID 130192984) is N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1.
What is the InChIKey of N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is BQELCBAKYFKSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2/c1-11(30)26-15-8-4-12(5-9-15)16-10-17(31)29-20(27-16)18(19(28-29)21(23,24)25)13-2-6-14(22)7-3-13/h2-10,28H,1H3,(H,26,30).
What are the key properties of N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 446.82 g/mol, XLogP of 4.99, 3 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]acetamide is sourced from PubChem (CID 130192984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).