2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C12H15F3N6S — CID 111687554

IUPAC2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(/NCCc1nc(C(F)(F)F)cs1)NCc1ccn[nH]1
InChIInChI=1S/C12H15F3N6S/c1-16-11(18-6-8-2-5-19-21-8)17-4-3-10-20-9(7-22-10)12(13,14)15/h2,5,7H,3-4,6H2,1H3,(H,19,21)(H2,16,17,18)
InChIKeyUVVIDQKDYASFSQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.79
Rot. Bonds5

About 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111687554) has the molecular formula C12H15F3N6S and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111687554
Molecular FormulaC12H15F3N6S
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(/NCCc1nc(C(F)(F)F)cs1)NCc1ccn[nH]1
InChIInChI=1S/C12H15F3N6S/c1-16-11(18-6-8-2-5-19-21-8)17-4-3-10-20-9(7-22-10)12(13,14)15/h2,5,7H,3-4,6H2,1H3,(H,19,21)(H2,16,17,18)
InChIKeyUVVIDQKDYASFSQ-UHFFFAOYSA-N
XLogP1.79
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111687554) is 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is C/N=C(/NCCc1nc(C(F)(F)F)cs1)NCc1ccn[nH]1.
What is the InChIKey of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is UVVIDQKDYASFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6S/c1-16-11(18-6-8-2-5-19-21-8)17-4-3-10-20-9(7-22-10)12(13,14)15/h2,5,7H,3-4,6H2,1H3,(H,19,21)(H2,16,17,18).
What are the key properties of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 332.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111687554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).