1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea

C16H28N4O2 — CID 84597147

IUPAC1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea
SMILESCCc1c(NC(=O)NC2(C)CCOCC2)cnn1CC(C)C
InChIInChI=1S/C16H28N4O2/c1-5-14-13(10-17-20(14)11-12(2)3)18-15(21)19-16(4)6-8-22-9-7-16/h10,12H,5-9,11H2,1-4H3,(H2,18,19,21)
InChIKeySQOTYJPDWKEMAW-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.79
Rot. Bonds5

About 1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea

1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea (PubChem CID 84597147) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea.

Molecular Properties

Compound Name1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea
PubChem CID84597147
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea
SMILESCCc1c(NC(=O)NC2(C)CCOCC2)cnn1CC(C)C
InChIInChI=1S/C16H28N4O2/c1-5-14-13(10-17-20(14)11-12(2)3)18-15(21)19-16(4)6-8-22-9-7-16/h10,12H,5-9,11H2,1-4H3,(H2,18,19,21)
InChIKeySQOTYJPDWKEMAW-UHFFFAOYSA-N
XLogP2.79
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea?
The IUPAC name of 1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea (CID 84597147) is 1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea.
What is the SMILES notation for 1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea?
The canonical SMILES for 1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea is CCc1c(NC(=O)NC2(C)CCOCC2)cnn1CC(C)C.
What is the InChIKey of 1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea?
The InChIKey is SQOTYJPDWKEMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-5-14-13(10-17-20(14)11-12(2)3)18-15(21)19-16(4)6-8-22-9-7-16/h10,12H,5-9,11H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea?
1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea has a molecular weight of 308.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methyloxan-4-yl)urea is sourced from PubChem (CID 84597147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).