1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea

C17H27N5O2 — CID 86795561

IUPAC1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
SMILESCCc1noc(C)c1NC(=O)NC(C)c1cn(C(C)(C)C)nc1C
InChIInChI=1S/C17H27N5O2/c1-8-14-15(12(4)24-21-14)19-16(23)18-10(2)13-9-22(17(5,6)7)20-11(13)3/h9-10H,8H2,1-7H3,(H2,18,19,23)
InChIKeyRXMBVIKLLRLTLE-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.69
Rot. Bonds4

About 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea

1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea (PubChem CID 86795561) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
PubChem CID86795561
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
SMILESCCc1noc(C)c1NC(=O)NC(C)c1cn(C(C)(C)C)nc1C
InChIInChI=1S/C17H27N5O2/c1-8-14-15(12(4)24-21-14)19-16(23)18-10(2)13-9-22(17(5,6)7)20-11(13)3/h9-10H,8H2,1-7H3,(H2,18,19,23)
InChIKeyRXMBVIKLLRLTLE-UHFFFAOYSA-N
XLogP3.69
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea?
The IUPAC name of 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea (CID 86795561) is 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea.
What is the SMILES notation for 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea?
The canonical SMILES for 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea is CCc1noc(C)c1NC(=O)NC(C)c1cn(C(C)(C)C)nc1C.
What is the InChIKey of 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea?
The InChIKey is RXMBVIKLLRLTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-8-14-15(12(4)24-21-14)19-16(23)18-10(2)13-9-22(17(5,6)7)20-11(13)3/h9-10H,8H2,1-7H3,(H2,18,19,23).
What are the key properties of 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea?
1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea has a molecular weight of 333.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 86795561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).