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

C22H16ClF3N4O2 — CID 130192976

IUPACN-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C22H16ClF3N4O2/c1-2-17(31)27-15-9-5-12(6-10-15)16-11-18(32)30-21(28-16)19(20(29-30)22(24,25)26)13-3-7-14(23)8-4-13/h3-11,29H,2H2,1H3,(H,27,31)
InChIKeySFBGPOPJCKSFCI-UHFFFAOYSA-N
MW460.84 g/mol
LogP5.38
Rot. Bonds4

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

N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanamide (PubChem CID 130192976) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanamide
PubChem CID130192976
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC NameN-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)c(-c4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C22H16ClF3N4O2/c1-2-17(31)27-15-9-5-12(6-10-15)16-11-18(32)30-21(28-16)19(20(29-30)22(24,25)26)13-3-7-14(23)8-4-13/h3-11,29H,2H2,1H3,(H,27,31)
InChIKeySFBGPOPJCKSFCI-UHFFFAOYSA-N
XLogP5.38
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 55.38
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]propanamide?
The IUPAC name of N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanamide (CID 130192976) is N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanamide is CCC(=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]propanamide?
The InChIKey is SFBGPOPJCKSFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c1-2-17(31)27-15-9-5-12(6-10-15)16-11-18(32)30-21(28-16)19(20(29-30)22(24,25)26)13-3-7-14(23)8-4-13/h3-11,29H,2H2,1H3,(H,27,31).
What are the key properties of N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanamide?
N-[4-[3-(4-chlorophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanamide has a molecular weight of 460.84 g/mol, XLogP of 5.38, 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]propanamide is sourced from PubChem (CID 130192976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).