1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C17H22F3N5OS — CID 86970148

IUPAC1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)n1ncc(C(=O)NCCc2csc(N3CCCC3)n2)c1C(F)(F)F
InChIInChI=1S/C17H22F3N5OS/c1-11(2)25-14(17(18,19)20)13(9-22-25)15(26)21-6-5-12-10-27-16(23-12)24-7-3-4-8-24/h9-11H,3-8H2,1-2H3,(H,21,26)
InChIKeyQUYUYBJRDJOKJP-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.51
Rot. Bonds6

About 1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86970148) has the molecular formula C17H22F3N5OS and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86970148
Molecular FormulaC17H22F3N5OS
Molecular Weight401.46 g/mol
Exact Mass401.15
IUPAC Name1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)n1ncc(C(=O)NCCc2csc(N3CCCC3)n2)c1C(F)(F)F
InChIInChI=1S/C17H22F3N5OS/c1-11(2)25-14(17(18,19)20)13(9-22-25)15(26)21-6-5-12-10-27-16(23-12)24-7-3-4-8-24/h9-11H,3-8H2,1-2H3,(H,21,26)
InChIKeyQUYUYBJRDJOKJP-UHFFFAOYSA-N
XLogP3.51
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 86970148) is 1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)n1ncc(C(=O)NCCc2csc(N3CCCC3)n2)c1C(F)(F)F.
What is the InChIKey of 1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QUYUYBJRDJOKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5OS/c1-11(2)25-14(17(18,19)20)13(9-22-25)15(26)21-6-5-12-10-27-16(23-12)24-7-3-4-8-24/h9-11H,3-8H2,1-2H3,(H,21,26).
What are the key properties of 1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86970148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).