1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea

C14H24N4O2 — CID 90615401

IUPAC1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NCCn1ncc2c1CCOC2
InChIInChI=1S/C14H24N4O2/c1-3-12(4-2)17-14(19)15-6-7-18-13-5-8-20-10-11(13)9-16-18/h9,12H,3-8,10H2,1-2H3,(H2,15,17,19)
InChIKeyGTRGAUPFVKJDTA-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.44
Rot. Bonds6

About 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea

1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea (PubChem CID 90615401) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea
PubChem CID90615401
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NCCn1ncc2c1CCOC2
InChIInChI=1S/C14H24N4O2/c1-3-12(4-2)17-14(19)15-6-7-18-13-5-8-20-10-11(13)9-16-18/h9,12H,3-8,10H2,1-2H3,(H2,15,17,19)
InChIKeyGTRGAUPFVKJDTA-UHFFFAOYSA-N
XLogP1.44
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea?
The IUPAC name of 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea (CID 90615401) is 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea is CCC(CC)NC(=O)NCCn1ncc2c1CCOC2.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea?
The InChIKey is GTRGAUPFVKJDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-3-12(4-2)17-14(19)15-6-7-18-13-5-8-20-10-11(13)9-16-18/h9,12H,3-8,10H2,1-2H3,(H2,15,17,19).
What are the key properties of 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea?
1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea has a molecular weight of 280.37 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea is sourced from PubChem (CID 90615401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).