1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide

C13H15F3N4OS — CID 95906693

IUPAC1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide
SMILESCC[C@H](NC(=O)c1cn(C)nc1C)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H15F3N4OS/c1-4-9(12-18-10(6-22-12)13(14,15)16)17-11(21)8-5-20(3)19-7(8)2/h5-6,9H,4H2,1-3H3,(H,17,21)/t9-/m0/s1
InChIKeyCXKDASFIVLJJHP-VIFPVBQESA-N
MW332.35 g/mol
LogP3.08
Rot. Bonds4

About 1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide

1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide (PubChem CID 95906693) has the molecular formula C13H15F3N4OS and a molecular weight of 332.35 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide
PubChem CID95906693
Molecular FormulaC13H15F3N4OS
Molecular Weight332.35 g/mol
Exact Mass332.09
IUPAC Name1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide
SMILESCC[C@H](NC(=O)c1cn(C)nc1C)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H15F3N4OS/c1-4-9(12-18-10(6-22-12)13(14,15)16)17-11(21)8-5-20(3)19-7(8)2/h5-6,9H,4H2,1-3H3,(H,17,21)/t9-/m0/s1
InChIKeyCXKDASFIVLJJHP-VIFPVBQESA-N
XLogP3.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide (CID 95906693) is 1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide is CC[C@H](NC(=O)c1cn(C)nc1C)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide?
The InChIKey is CXKDASFIVLJJHP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3N4OS/c1-4-9(12-18-10(6-22-12)13(14,15)16)17-11(21)8-5-20(3)19-7(8)2/h5-6,9H,4H2,1-3H3,(H,17,21)/t9-/m0/s1.
What are the key properties of 1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide?
1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide has a molecular weight of 332.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 95906693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).