1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea

C15H28N4O — CID 71989904

IUPAC1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea
SMILESCCC(C)CC(C)NC(=O)NCc1ccn(C(C)C)n1
InChIInChI=1S/C15H28N4O/c1-6-12(4)9-13(5)17-15(20)16-10-14-7-8-19(18-14)11(2)3/h7-8,11-13H,6,9-10H2,1-5H3,(H2,16,17,20)
InChIKeyJFINNEJEXSKRAU-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.09
Rot. Bonds7

About 1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea

1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea (PubChem CID 71989904) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is 1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea
PubChem CID71989904
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC Name1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea
SMILESCCC(C)CC(C)NC(=O)NCc1ccn(C(C)C)n1
InChIInChI=1S/C15H28N4O/c1-6-12(4)9-13(5)17-15(20)16-10-14-7-8-19(18-14)11(2)3/h7-8,11-13H,6,9-10H2,1-5H3,(H2,16,17,20)
InChIKeyJFINNEJEXSKRAU-UHFFFAOYSA-N
XLogP3.09
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea?
The IUPAC name of 1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea (CID 71989904) is 1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea?
The canonical SMILES for 1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea is CCC(C)CC(C)NC(=O)NCc1ccn(C(C)C)n1.
What is the InChIKey of 1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea?
The InChIKey is JFINNEJEXSKRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c1-6-12(4)9-13(5)17-15(20)16-10-14-7-8-19(18-14)11(2)3/h7-8,11-13H,6,9-10H2,1-5H3,(H2,16,17,20).
What are the key properties of 1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea?
1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea has a molecular weight of 280.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea is sourced from PubChem (CID 71989904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).