1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea

C13H15N7O2S — CID 154863916

IUPAC1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea
SMILESCc1c(NC(=O)Nc2cn[nH]c2-c2nccs2)cnn1CCO
InChIInChI=1S/C13H15N7O2S/c1-8-9(7-16-20(8)3-4-21)17-13(22)18-10-6-15-19-11(10)12-14-2-5-23-12/h2,5-7,21H,3-4H2,1H3,(H,15,19)(H2,17,18,22)
InChIKeyALIFIKQCABFXLM-UHFFFAOYSA-N
MW333.38 g/mol
LogP1.67
Rot. Bonds5

About 1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea

1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea (PubChem CID 154863916) has the molecular formula C13H15N7O2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea
PubChem CID154863916
Molecular FormulaC13H15N7O2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea
SMILESCc1c(NC(=O)Nc2cn[nH]c2-c2nccs2)cnn1CCO
InChIInChI=1S/C13H15N7O2S/c1-8-9(7-16-20(8)3-4-21)17-13(22)18-10-6-15-19-11(10)12-14-2-5-23-12/h2,5-7,21H,3-4H2,1H3,(H,15,19)(H2,17,18,22)
InChIKeyALIFIKQCABFXLM-UHFFFAOYSA-N
XLogP1.67
TPSA120.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea (CID 154863916) is 1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea.
What is the SMILES notation for 1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea is Cc1c(NC(=O)Nc2cn[nH]c2-c2nccs2)cnn1CCO.
What is the InChIKey of 1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
The InChIKey is ALIFIKQCABFXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O2S/c1-8-9(7-16-20(8)3-4-21)17-13(22)18-10-6-15-19-11(10)12-14-2-5-23-12/h2,5-7,21H,3-4H2,1H3,(H,15,19)(H2,17,18,22).
What are the key properties of 1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea?
1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea has a molecular weight of 333.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]-3-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 154863916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).