1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea

C17H22N4O2 — CID 71967434

IUPAC1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea
SMILESCc1ccc(-n2cc(C)cn2)c(NC(=O)NC2(C)CCOC2)c1
InChIInChI=1S/C17H22N4O2/c1-12-4-5-15(21-10-13(2)9-18-21)14(8-12)19-16(22)20-17(3)6-7-23-11-17/h4-5,8-10H,6-7,11H2,1-3H3,(H2,19,20,22)
InChIKeyIONUTXSESXXCJV-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.79
Rot. Bonds3

About 1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea

1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea (PubChem CID 71967434) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea.

Molecular Properties

Compound Name1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea
PubChem CID71967434
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea
SMILESCc1ccc(-n2cc(C)cn2)c(NC(=O)NC2(C)CCOC2)c1
InChIInChI=1S/C17H22N4O2/c1-12-4-5-15(21-10-13(2)9-18-21)14(8-12)19-16(22)20-17(3)6-7-23-11-17/h4-5,8-10H,6-7,11H2,1-3H3,(H2,19,20,22)
InChIKeyIONUTXSESXXCJV-UHFFFAOYSA-N
XLogP2.79
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea?
The IUPAC name of 1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea (CID 71967434) is 1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea.
What is the SMILES notation for 1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea?
The canonical SMILES for 1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea is Cc1ccc(-n2cc(C)cn2)c(NC(=O)NC2(C)CCOC2)c1.
What is the InChIKey of 1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea?
The InChIKey is IONUTXSESXXCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-4-5-15(21-10-13(2)9-18-21)14(8-12)19-16(22)20-17(3)6-7-23-11-17/h4-5,8-10H,6-7,11H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea?
1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea has a molecular weight of 314.39 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea is sourced from PubChem (CID 71967434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).