N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C13H17F3N4S — CID 106785731

IUPACN-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)c1cn(C)nc1C
InChIInChI=1S/C13H17F3N4S/c1-4-5-17-11(9-7-20(3)19-8(9)2)10-6-18-12(21-10)13(14,15)16/h6-7,11,17H,4-5H2,1-3H3
InChIKeyMZICLKIIHBQUPT-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.29
Rot. Bonds5

About N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 106785731) has the molecular formula C13H17F3N4S and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID106785731
Molecular FormulaC13H17F3N4S
Molecular Weight318.37 g/mol
Exact Mass318.11
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)c1cn(C)nc1C
InChIInChI=1S/C13H17F3N4S/c1-4-5-17-11(9-7-20(3)19-8(9)2)10-6-18-12(21-10)13(14,15)16/h6-7,11,17H,4-5H2,1-3H3
InChIKeyMZICLKIIHBQUPT-UHFFFAOYSA-N
XLogP3.29
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 106785731) is N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNC(c1cnc(C(F)(F)F)s1)c1cn(C)nc1C.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is MZICLKIIHBQUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4S/c1-4-5-17-11(9-7-20(3)19-8(9)2)10-6-18-12(21-10)13(14,15)16/h6-7,11,17H,4-5H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 318.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106785731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).