1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea

C12H19N7O — CID 125166311

IUPAC1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea
SMILESCc1cc(C)n([C@@H](C)CNC(=O)Nc2cn(C)nn2)n1
InChIInChI=1S/C12H19N7O/c1-8-5-9(2)19(16-8)10(3)6-13-12(20)14-11-7-18(4)17-15-11/h5,7,10H,6H2,1-4H3,(H2,13,14,20)/t10-/m0/s1
InChIKeyLHTIBKOCBFPLPI-JTQLQIEISA-N
MW277.33 g/mol
LogP1.01
Rot. Bonds4

About 1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea

1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea (PubChem CID 125166311) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea
PubChem CID125166311
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea
SMILESCc1cc(C)n([C@@H](C)CNC(=O)Nc2cn(C)nn2)n1
InChIInChI=1S/C12H19N7O/c1-8-5-9(2)19(16-8)10(3)6-13-12(20)14-11-7-18(4)17-15-11/h5,7,10H,6H2,1-4H3,(H2,13,14,20)/t10-/m0/s1
InChIKeyLHTIBKOCBFPLPI-JTQLQIEISA-N
XLogP1.01
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea?
The IUPAC name of 1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea (CID 125166311) is 1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea.
What is the SMILES notation for 1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea?
The canonical SMILES for 1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea is Cc1cc(C)n([C@@H](C)CNC(=O)Nc2cn(C)nn2)n1.
What is the InChIKey of 1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea?
The InChIKey is LHTIBKOCBFPLPI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N7O/c1-8-5-9(2)19(16-8)10(3)6-13-12(20)14-11-7-18(4)17-15-11/h5,7,10H,6H2,1-4H3,(H2,13,14,20)/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea?
1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea has a molecular weight of 277.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methyltriazol-4-yl)urea is sourced from PubChem (CID 125166311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).