1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea

C14H20F2N4O — CID 126769660

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea
SMILESO=C(Nc1cnn(CC(F)F)c1)NC1CC12CCCCC2
InChIInChI=1S/C14H20F2N4O/c15-12(16)9-20-8-10(7-17-20)18-13(21)19-11-6-14(11)4-2-1-3-5-14/h7-8,11-12H,1-6,9H2,(H2,18,19,21)
InChIKeyJQMFCEVPXMKBSE-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.99
Rot. Bonds4

About 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea (PubChem CID 126769660) has the molecular formula C14H20F2N4O and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea
PubChem CID126769660
Molecular FormulaC14H20F2N4O
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea
SMILESO=C(Nc1cnn(CC(F)F)c1)NC1CC12CCCCC2
InChIInChI=1S/C14H20F2N4O/c15-12(16)9-20-8-10(7-17-20)18-13(21)19-11-6-14(11)4-2-1-3-5-14/h7-8,11-12H,1-6,9H2,(H2,18,19,21)
InChIKeyJQMFCEVPXMKBSE-UHFFFAOYSA-N
XLogP2.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea (CID 126769660) is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea is O=C(Nc1cnn(CC(F)F)c1)NC1CC12CCCCC2.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea?
The InChIKey is JQMFCEVPXMKBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O/c15-12(16)9-20-8-10(7-17-20)18-13(21)19-11-6-14(11)4-2-1-3-5-14/h7-8,11-12H,1-6,9H2,(H2,18,19,21).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea?
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea has a molecular weight of 298.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-spiro[2.5]octan-2-ylurea is sourced from PubChem (CID 126769660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).