1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea

C14H17F3N4O2 — CID 118741328

IUPAC1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1cc(-c2ccco2)n(CC(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O2/c1-9(2)19-13(22)18-7-10-6-11(12-4-3-5-23-12)21(20-10)8-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,19,22)
InChIKeyHUTLKQSXTOOSGI-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.91
Rot. Bonds5

About 1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea

1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea (PubChem CID 118741328) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea
PubChem CID118741328
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1cc(-c2ccco2)n(CC(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O2/c1-9(2)19-13(22)18-7-10-6-11(12-4-3-5-23-12)21(20-10)8-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,19,22)
InChIKeyHUTLKQSXTOOSGI-UHFFFAOYSA-N
XLogP2.91
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea (CID 118741328) is 1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1cc(-c2ccco2)n(CC(F)(F)F)n1.
What is the InChIKey of 1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea?
The InChIKey is HUTLKQSXTOOSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c1-9(2)19-13(22)18-7-10-6-11(12-4-3-5-23-12)21(20-10)8-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea?
1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea has a molecular weight of 330.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(furan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 118741328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).