3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea

C18H26N4O2 — CID 111431769

IUPAC3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea
SMILESCc1c(C(C)(C)C)nn(-c2ccccc2)c1NC(=O)N(C)CCO
InChIInChI=1S/C18H26N4O2/c1-13-15(18(2,3)4)20-22(14-9-7-6-8-10-14)16(13)19-17(24)21(5)11-12-23/h6-10,23H,11-12H2,1-5H3,(H,19,24)
InChIKeyZAUMLCFXZUJULJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.93
Rot. Bonds4

About 3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea

3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea (PubChem CID 111431769) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea
PubChem CID111431769
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea
SMILESCc1c(C(C)(C)C)nn(-c2ccccc2)c1NC(=O)N(C)CCO
InChIInChI=1S/C18H26N4O2/c1-13-15(18(2,3)4)20-22(14-9-7-6-8-10-14)16(13)19-17(24)21(5)11-12-23/h6-10,23H,11-12H2,1-5H3,(H,19,24)
InChIKeyZAUMLCFXZUJULJ-UHFFFAOYSA-N
XLogP2.93
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-ethyl-1-(2-hydroxyethyl)urea
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3-(1-benzylpyrazol-3-yl)-1-(2-hydroxyethyl)-1-methylurea
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3-[methyl-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)carbamoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea (CID 111431769) is 3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea is Cc1c(C(C)(C)C)nn(-c2ccccc2)c1NC(=O)N(C)CCO.
What is the InChIKey of 3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea?
The InChIKey is ZAUMLCFXZUJULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-13-15(18(2,3)4)20-22(14-9-7-6-8-10-14)16(13)19-17(24)21(5)11-12-23/h6-10,23H,11-12H2,1-5H3,(H,19,24).
What are the key properties of 3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea?
3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea has a molecular weight of 330.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-1-(2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 111431769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).