3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide

C20H20ClF3N4O — CID 73168304

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide
SMILESCc1cc2ncc(CCCNC(=O)CCc3ccc(Cl)c(C(F)(F)F)c3)cn2n1
InChIInChI=1S/C20H20ClF3N4O/c1-13-9-18-26-11-15(12-28(18)27-13)3-2-8-25-19(29)7-5-14-4-6-17(21)16(10-14)20(22,23)24/h4,6,9-12H,2-3,5,7-8H2,1H3,(H,25,29)
InChIKeyMPZVPBVVVFKBLV-UHFFFAOYSA-N
MW424.85 g/mol
LogP4.39
Rot. Bonds7

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide (PubChem CID 73168304) has the molecular formula C20H20ClF3N4O and a molecular weight of 424.85 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide
PubChem CID73168304
Molecular FormulaC20H20ClF3N4O
Molecular Weight424.85 g/mol
Exact Mass424.13
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide
SMILESCc1cc2ncc(CCCNC(=O)CCc3ccc(Cl)c(C(F)(F)F)c3)cn2n1
InChIInChI=1S/C20H20ClF3N4O/c1-13-9-18-26-11-15(12-28(18)27-13)3-2-8-25-19(29)7-5-14-4-6-17(21)16(10-14)20(22,23)24/h4,6,9-12H,2-3,5,7-8H2,1H3,(H,25,29)
InChIKeyMPZVPBVVVFKBLV-UHFFFAOYSA-N
XLogP4.39
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide (CID 73168304) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide is Cc1cc2ncc(CCCNC(=O)CCc3ccc(Cl)c(C(F)(F)F)c3)cn2n1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide?
The InChIKey is MPZVPBVVVFKBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O/c1-13-9-18-26-11-15(12-28(18)27-13)3-2-8-25-19(29)7-5-14-4-6-17(21)16(10-14)20(22,23)24/h4,6,9-12H,2-3,5,7-8H2,1H3,(H,25,29).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide has a molecular weight of 424.85 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide is sourced from PubChem (CID 73168304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).