3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea

C19H27N5O2 — CID 118780229

IUPAC3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea
SMILESCC(C)c1cc(CN(C)C(=O)Nc2ccnn2CC2CC=CCC2)no1
InChIInChI=1S/C19H27N5O2/c1-14(2)17-11-16(22-26-17)13-23(3)19(25)21-18-9-10-20-24(18)12-15-7-5-4-6-8-15/h4-5,9-11,14-15H,6-8,12-13H2,1-3H3,(H,21,25)
InChIKeyJAFHEJUIMPAPBI-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.01
Rot. Bonds6

About 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea

3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea (PubChem CID 118780229) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea
PubChem CID118780229
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea
SMILESCC(C)c1cc(CN(C)C(=O)Nc2ccnn2CC2CC=CCC2)no1
InChIInChI=1S/C19H27N5O2/c1-14(2)17-11-16(22-26-17)13-23(3)19(25)21-18-9-10-20-24(18)12-15-7-5-4-6-8-15/h4-5,9-11,14-15H,6-8,12-13H2,1-3H3,(H,21,25)
InChIKeyJAFHEJUIMPAPBI-UHFFFAOYSA-N
XLogP4.01
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea?
The IUPAC name of 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea (CID 118780229) is 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea.
What is the SMILES notation for 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea?
The canonical SMILES for 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea is CC(C)c1cc(CN(C)C(=O)Nc2ccnn2CC2CC=CCC2)no1.
What is the InChIKey of 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea?
The InChIKey is JAFHEJUIMPAPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-14(2)17-11-16(22-26-17)13-23(3)19(25)21-18-9-10-20-24(18)12-15-7-5-4-6-8-15/h4-5,9-11,14-15H,6-8,12-13H2,1-3H3,(H,21,25).
What are the key properties of 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea?
3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea has a molecular weight of 357.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]urea is sourced from PubChem (CID 118780229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).