1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea

C15H22F3N7O — CID 97282308

IUPAC1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea
SMILESCCCn1cc(NC(=O)NC[C@H](C)Cn2nc(C)cc2C(F)(F)F)nn1
InChIInChI=1S/C15H22F3N7O/c1-4-5-24-9-13(21-23-24)20-14(26)19-7-10(2)8-25-12(15(16,17)18)6-11(3)22-25/h6,9-10H,4-5,7-8H2,1-3H3,(H2,19,20,26)/t10-/m0/s1
InChIKeyDJVKWISOGSWPTE-JTQLQIEISA-N
MW373.38 g/mol
LogP2.67
Rot. Bonds7

About 1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea

1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea (PubChem CID 97282308) has the molecular formula C15H22F3N7O and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea
PubChem CID97282308
Molecular FormulaC15H22F3N7O
Molecular Weight373.38 g/mol
Exact Mass373.18
IUPAC Name1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea
SMILESCCCn1cc(NC(=O)NC[C@H](C)Cn2nc(C)cc2C(F)(F)F)nn1
InChIInChI=1S/C15H22F3N7O/c1-4-5-24-9-13(21-23-24)20-14(26)19-7-10(2)8-25-12(15(16,17)18)6-11(3)22-25/h6,9-10H,4-5,7-8H2,1-3H3,(H2,19,20,26)/t10-/m0/s1
InChIKeyDJVKWISOGSWPTE-JTQLQIEISA-N
XLogP2.67
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea 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 1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea?
The IUPAC name of 1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea (CID 97282308) is 1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea.
What is the SMILES notation for 1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea?
The canonical SMILES for 1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea is CCCn1cc(NC(=O)NC[C@H](C)Cn2nc(C)cc2C(F)(F)F)nn1.
What is the InChIKey of 1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea?
The InChIKey is DJVKWISOGSWPTE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22F3N7O/c1-4-5-24-9-13(21-23-24)20-14(26)19-7-10(2)8-25-12(15(16,17)18)6-11(3)22-25/h6,9-10H,4-5,7-8H2,1-3H3,(H2,19,20,26)/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea?
1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea has a molecular weight of 373.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-propyltriazol-4-yl)urea is sourced from PubChem (CID 97282308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).