3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea

C15H22N6OS — CID 166248132

IUPAC3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea
SMILESCc1nc(C)c(CNC(=O)N(C)Cc2cnn3c2CNCC3)s1
InChIInChI=1S/C15H22N6OS/c1-10-14(23-11(2)19-10)8-17-15(22)20(3)9-12-6-18-21-5-4-16-7-13(12)21/h6,16H,4-5,7-9H2,1-3H3,(H,17,22)
InChIKeyARCJKAJPCFRAST-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.40
Rot. Bonds4

About 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea

3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea (PubChem CID 166248132) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea
PubChem CID166248132
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea
SMILESCc1nc(C)c(CNC(=O)N(C)Cc2cnn3c2CNCC3)s1
InChIInChI=1S/C15H22N6OS/c1-10-14(23-11(2)19-10)8-17-15(22)20(3)9-12-6-18-21-5-4-16-7-13(12)21/h6,16H,4-5,7-9H2,1-3H3,(H,17,22)
InChIKeyARCJKAJPCFRAST-UHFFFAOYSA-N
XLogP1.40
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea?
The IUPAC name of 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea (CID 166248132) is 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea.
What is the SMILES notation for 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea?
The canonical SMILES for 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea is Cc1nc(C)c(CNC(=O)N(C)Cc2cnn3c2CNCC3)s1.
What is the InChIKey of 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea?
The InChIKey is ARCJKAJPCFRAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-10-14(23-11(2)19-10)8-17-15(22)20(3)9-12-6-18-21-5-4-16-7-13(12)21/h6,16H,4-5,7-9H2,1-3H3,(H,17,22).
What are the key properties of 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea?
3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea has a molecular weight of 334.45 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)urea is sourced from PubChem (CID 166248132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).