3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea

C15H26N4O — CID 164631155

IUPAC3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea
SMILESC=C(C)CN(CC)C(=O)Nc1cnn([C@@H](C)CC)c1C
InChIInChI=1S/C15H26N4O/c1-7-12(5)19-13(6)14(9-16-19)17-15(20)18(8-2)10-11(3)4/h9,12H,3,7-8,10H2,1-2,4-6H3,(H,17,20)/t12-/m0/s1
InChIKeyORFZLDJFEJRAFD-LBPRGKRZSA-N
MW278.40 g/mol
LogP3.59
Rot. Bonds6

About 3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea

3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea (PubChem CID 164631155) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea.

Molecular Properties

Compound Name3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea
PubChem CID164631155
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea
SMILESC=C(C)CN(CC)C(=O)Nc1cnn([C@@H](C)CC)c1C
InChIInChI=1S/C15H26N4O/c1-7-12(5)19-13(6)14(9-16-19)17-15(20)18(8-2)10-11(3)4/h9,12H,3,7-8,10H2,1-2,4-6H3,(H,17,20)/t12-/m0/s1
InChIKeyORFZLDJFEJRAFD-LBPRGKRZSA-N
XLogP3.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea?
The IUPAC name of 3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea (CID 164631155) is 3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea.
What is the SMILES notation for 3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea?
The canonical SMILES for 3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea is C=C(C)CN(CC)C(=O)Nc1cnn([C@@H](C)CC)c1C.
What is the InChIKey of 3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea?
The InChIKey is ORFZLDJFEJRAFD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26N4O/c1-7-12(5)19-13(6)14(9-16-19)17-15(20)18(8-2)10-11(3)4/h9,12H,3,7-8,10H2,1-2,4-6H3,(H,17,20)/t12-/m0/s1.
What are the key properties of 3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea?
3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea has a molecular weight of 278.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea is sourced from PubChem (CID 164631155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).