N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C21H29ClF3N3O — CID 4867993

IUPACN-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCCC(NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29ClF3N3O/c1-3-16(20-9-13-6-14(10-20)8-15(7-13)11-20)26-17(29)4-5-28-12(2)18(22)19(27-28)21(23,24)25/h13-16H,3-11H2,1-2H3,(H,26,29)
InChIKeyKSTOIKQPUQJEIZ-UHFFFAOYSA-N
MW431.93 g/mol
LogP5.37
Rot. Bonds6

About N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 4867993) has the molecular formula C21H29ClF3N3O and a molecular weight of 431.93 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID4867993
Molecular FormulaC21H29ClF3N3O
Molecular Weight431.93 g/mol
Exact Mass431.20
IUPAC NameN-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCCC(NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29ClF3N3O/c1-3-16(20-9-13-6-14(10-20)8-15(7-13)11-20)26-17(29)4-5-28-12(2)18(22)19(27-28)21(23,24)25/h13-16H,3-11H2,1-2H3,(H,26,29)
InChIKeyKSTOIKQPUQJEIZ-UHFFFAOYSA-N
XLogP5.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.93
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]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 N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 4867993) is N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is CCC(NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is KSTOIKQPUQJEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClF3N3O/c1-3-16(20-9-13-6-14(10-20)8-15(7-13)11-20)26-17(29)4-5-28-12(2)18(22)19(27-28)21(23,24)25/h13-16H,3-11H2,1-2H3,(H,26,29).
What are the key properties of N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 431.93 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 4867993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).