5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide

C22H22F3N5O2 — CID 165091400

IUPAC5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1nc(-c2ccc(CC(=O)Cc3cncc(C(F)(F)F)c3)cc2)c(C(N)=O)c1N
InChIInChI=1S/C22H22F3N5O2/c1-12(2)30-20(26)18(21(27)32)19(29-30)15-5-3-13(4-6-15)8-17(31)9-14-7-16(11-28-10-14)22(23,24)25/h3-7,10-12H,8-9,26H2,1-2H3,(H2,27,32)
InChIKeyWTQWXUMDOBAMJP-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.58
Rot. Bonds7

About 5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide

5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 165091400) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID165091400
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1nc(-c2ccc(CC(=O)Cc3cncc(C(F)(F)F)c3)cc2)c(C(N)=O)c1N
InChIInChI=1S/C22H22F3N5O2/c1-12(2)30-20(26)18(21(27)32)19(29-30)15-5-3-13(4-6-15)8-17(31)9-14-7-16(11-28-10-14)22(23,24)25/h3-7,10-12H,8-9,26H2,1-2H3,(H2,27,32)
InChIKeyWTQWXUMDOBAMJP-UHFFFAOYSA-N
XLogP3.58
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide (CID 165091400) is 5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide is CC(C)n1nc(-c2ccc(CC(=O)Cc3cncc(C(F)(F)F)c3)cc2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is WTQWXUMDOBAMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-12(2)30-20(26)18(21(27)32)19(29-30)15-5-3-13(4-6-15)8-17(31)9-14-7-16(11-28-10-14)22(23,24)25/h3-7,10-12H,8-9,26H2,1-2H3,(H2,27,32).
What are the key properties of 5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide?
5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[2-oxo-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 165091400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).