3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea

C16H23N5O2S — CID 118786270

IUPAC3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCc1cc(NC(=O)N(CCO)Cc2nccs2)n(C(C)C2CC2)n1
InChIInChI=1S/C16H23N5O2S/c1-11-9-14(21(19-11)12(2)13-3-4-13)18-16(23)20(6-7-22)10-15-17-5-8-24-15/h5,8-9,12-13,22H,3-4,6-7,10H2,1-2H3,(H,18,23)
InChIKeySXFXSERUZVOZAO-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.65
Rot. Bonds7

About 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea

3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 118786270) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID118786270
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCc1cc(NC(=O)N(CCO)Cc2nccs2)n(C(C)C2CC2)n1
InChIInChI=1S/C16H23N5O2S/c1-11-9-14(21(19-11)12(2)13-3-4-13)18-16(23)20(6-7-22)10-15-17-5-8-24-15/h5,8-9,12-13,22H,3-4,6-7,10H2,1-2H3,(H,18,23)
InChIKeySXFXSERUZVOZAO-UHFFFAOYSA-N
XLogP2.65
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea (CID 118786270) is 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea is Cc1cc(NC(=O)N(CCO)Cc2nccs2)n(C(C)C2CC2)n1.
What is the InChIKey of 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is SXFXSERUZVOZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-11-9-14(21(19-11)12(2)13-3-4-13)18-16(23)20(6-7-22)10-15-17-5-8-24-15/h5,8-9,12-13,22H,3-4,6-7,10H2,1-2H3,(H,18,23).
What are the key properties of 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea?
3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 349.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-(2-hydroxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 118786270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).