1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea

C16H25FN4O2 — CID 146106351

IUPAC1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea
SMILESO=C(NCc1cnn(CCF)c1)NC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H25FN4O2/c17-6-7-21-12-13(11-19-21)10-18-15(22)20-14-3-8-23-16(9-14)4-1-2-5-16/h11-12,14H,1-10H2,(H2,18,20,22)
InChIKeyYVDCDOPXOMPAFW-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.14
Rot. Bonds5

About 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea

1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea (PubChem CID 146106351) has the molecular formula C16H25FN4O2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea.

Molecular Properties

Compound Name1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea
PubChem CID146106351
Molecular FormulaC16H25FN4O2
Molecular Weight324.40 g/mol
Exact Mass324.20
IUPAC Name1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea
SMILESO=C(NCc1cnn(CCF)c1)NC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H25FN4O2/c17-6-7-21-12-13(11-19-21)10-18-15(22)20-14-3-8-23-16(9-14)4-1-2-5-16/h11-12,14H,1-10H2,(H2,18,20,22)
InChIKeyYVDCDOPXOMPAFW-UHFFFAOYSA-N
XLogP2.14
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea?
The IUPAC name of 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea (CID 146106351) is 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea.
What is the SMILES notation for 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea?
The canonical SMILES for 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea is O=C(NCc1cnn(CCF)c1)NC1CCOC2(CCCC2)C1.
What is the InChIKey of 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea?
The InChIKey is YVDCDOPXOMPAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O2/c17-6-7-21-12-13(11-19-21)10-18-15(22)20-14-3-8-23-16(9-14)4-1-2-5-16/h11-12,14H,1-10H2,(H2,18,20,22).
What are the key properties of 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea?
1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea has a molecular weight of 324.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(6-oxaspiro[4.5]decan-9-yl)urea is sourced from PubChem (CID 146106351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).