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

C24H20ClF3N4O2 — CID 130192841

IUPACN-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C24H20ClF3N4O2/c1-13(2)11-19(33)29-17-9-5-14(6-10-17)18-12-20(34)32-23(30-18)21(22(31-32)24(26,27)28)15-3-7-16(25)8-4-15/h3-10,12-13,31H,11H2,1-2H3,(H,29,33)
InChIKeyKWTURNPGCJOVKK-UHFFFAOYSA-N
MW488.90 g/mol
LogP6.01
Rot. Bonds5

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

N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-methylbutanamide (PubChem CID 130192841) has the molecular formula C24H20ClF3N4O2 and a molecular weight of 488.90 g/mol. Its IUPAC name is N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-methylbutanamide
PubChem CID130192841
Molecular FormulaC24H20ClF3N4O2
Molecular Weight488.90 g/mol
Exact Mass488.12
IUPAC NameN-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C24H20ClF3N4O2/c1-13(2)11-19(33)29-17-9-5-14(6-10-17)18-12-20(34)32-23(30-18)21(22(31-32)24(26,27)28)15-3-7-16(25)8-4-15/h3-10,12-13,31H,11H2,1-2H3,(H,29,33)
InChIKeyKWTURNPGCJOVKK-UHFFFAOYSA-N
XLogP6.01
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 56.01
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]-3-methylbutanamide?
The IUPAC name of N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-methylbutanamide (CID 130192841) is N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-methylbutanamide is CC(C)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]-3-methylbutanamide?
The InChIKey is KWTURNPGCJOVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2/c1-13(2)11-19(33)29-17-9-5-14(6-10-17)18-12-20(34)32-23(30-18)21(22(31-32)24(26,27)28)15-3-7-16(25)8-4-15/h3-10,12-13,31H,11H2,1-2H3,(H,29,33).
What are the key properties of N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-methylbutanamide?
N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-methylbutanamide has a molecular weight of 488.90 g/mol, XLogP of 6.01, 5 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]-3-methylbutanamide is sourced from PubChem (CID 130192841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).