1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea

C12H22N4O2 — CID 71907571

IUPAC1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea
SMILESCCCCNC(=O)Nc1c(C)c(C)nn1CCO
InChIInChI=1S/C12H22N4O2/c1-4-5-6-13-12(18)14-11-9(2)10(3)15-16(11)7-8-17/h17H,4-8H2,1-3H3,(H2,13,14,18)
InChIKeyVWXHEEWWSNLGLV-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.41
Rot. Bonds6

About 1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea

1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea (PubChem CID 71907571) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea
PubChem CID71907571
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea
SMILESCCCCNC(=O)Nc1c(C)c(C)nn1CCO
InChIInChI=1S/C12H22N4O2/c1-4-5-6-13-12(18)14-11-9(2)10(3)15-16(11)7-8-17/h17H,4-8H2,1-3H3,(H2,13,14,18)
InChIKeyVWXHEEWWSNLGLV-UHFFFAOYSA-N
XLogP1.41
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 107480230
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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea?
The IUPAC name of 1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea (CID 71907571) is 1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea.
What is the SMILES notation for 1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea?
The canonical SMILES for 1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea is CCCCNC(=O)Nc1c(C)c(C)nn1CCO.
What is the InChIKey of 1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea?
The InChIKey is VWXHEEWWSNLGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-4-5-6-13-12(18)14-11-9(2)10(3)15-16(11)7-8-17/h17H,4-8H2,1-3H3,(H2,13,14,18).
What are the key properties of 1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea?
1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea has a molecular weight of 254.33 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2-hydroxyethyl)-4,5-dimethylpyrazol-3-yl]urea is sourced from PubChem (CID 71907571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).