N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide

C21H23F4N5O — CID 86724372

IUPACN-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide
SMILESCc1nc(C(F)(F)F)cn1C(C)C(=O)Nc1cnn(-c2ccc(F)cc2)c1C(C)(C)C
InChIInChI=1S/C21H23F4N5O/c1-12(29-11-17(21(23,24)25)27-13(29)2)19(31)28-16-10-26-30(18(16)20(3,4)5)15-8-6-14(22)7-9-15/h6-12H,1-5H3,(H,28,31)
InChIKeyTXYXWFBMIRBMQY-UHFFFAOYSA-N
MW437.44 g/mol
LogP5.03
Rot. Bonds4

About N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide

N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide (PubChem CID 86724372) has the molecular formula C21H23F4N5O and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide
PubChem CID86724372
Molecular FormulaC21H23F4N5O
Molecular Weight437.44 g/mol
Exact Mass437.18
IUPAC NameN-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide
SMILESCc1nc(C(F)(F)F)cn1C(C)C(=O)Nc1cnn(-c2ccc(F)cc2)c1C(C)(C)C
InChIInChI=1S/C21H23F4N5O/c1-12(29-11-17(21(23,24)25)27-13(29)2)19(31)28-16-10-26-30(18(16)20(3,4)5)15-8-6-14(22)7-9-15/h6-12H,1-5H3,(H,28,31)
InChIKeyTXYXWFBMIRBMQY-UHFFFAOYSA-N
XLogP5.03
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide?
The IUPAC name of N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide (CID 86724372) is N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide.
What is the SMILES notation for N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide?
The canonical SMILES for N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide is Cc1nc(C(F)(F)F)cn1C(C)C(=O)Nc1cnn(-c2ccc(F)cc2)c1C(C)(C)C.
What is the InChIKey of N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide?
The InChIKey is TXYXWFBMIRBMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O/c1-12(29-11-17(21(23,24)25)27-13(29)2)19(31)28-16-10-26-30(18(16)20(3,4)5)15-8-6-14(22)7-9-15/h6-12H,1-5H3,(H,28,31).
What are the key properties of N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide?
N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide has a molecular weight of 437.44 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide is sourced from PubChem (CID 86724372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).