1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea

C12H22N4O2 — CID 71864894

IUPAC1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
SMILESCC(C)C(O)CNC(=O)Nc1cnn(C(C)C)c1
InChIInChI=1S/C12H22N4O2/c1-8(2)11(17)6-13-12(18)15-10-5-14-16(7-10)9(3)4/h5,7-9,11,17H,6H2,1-4H3,(H2,13,15,18)
InChIKeyNTFMDXNSODBYFN-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.60
Rot. Bonds5

About 1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea

1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea (PubChem CID 71864894) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
PubChem CID71864894
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
SMILESCC(C)C(O)CNC(=O)Nc1cnn(C(C)C)c1
InChIInChI=1S/C12H22N4O2/c1-8(2)11(17)6-13-12(18)15-10-5-14-16(7-10)9(3)4/h5,7-9,11,17H,6H2,1-4H3,(H2,13,15,18)
InChIKeyNTFMDXNSODBYFN-UHFFFAOYSA-N
XLogP1.60
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea?
The IUPAC name of 1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea (CID 71864894) is 1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea is CC(C)C(O)CNC(=O)Nc1cnn(C(C)C)c1.
What is the InChIKey of 1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea?
The InChIKey is NTFMDXNSODBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-8(2)11(17)6-13-12(18)15-10-5-14-16(7-10)9(3)4/h5,7-9,11,17H,6H2,1-4H3,(H2,13,15,18).
What are the key properties of 1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea?
1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea has a molecular weight of 254.33 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea is sourced from PubChem (CID 71864894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).