1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C8H11F3N4O — CID 47376484

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1cc(CNC(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C8H11F3N4O/c1-15-4-6(3-14-15)2-12-7(16)13-5-8(9,10)11/h3-4H,2,5H2,1H3,(H2,12,13,16)
InChIKeyAJBRDHSHJGQITF-UHFFFAOYSA-N
MW236.20 g/mol
LogP0.78
Rot. Bonds3

About 1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47376484) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47376484
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1cc(CNC(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C8H11F3N4O/c1-15-4-6(3-14-15)2-12-7(16)13-5-8(9,10)11/h3-4H,2,5H2,1H3,(H2,12,13,16)
InChIKeyAJBRDHSHJGQITF-UHFFFAOYSA-N
XLogP0.78
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 47376484) is 1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is Cn1cc(CNC(=O)NCC(F)(F)F)cn1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is AJBRDHSHJGQITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c1-15-4-6(3-14-15)2-12-7(16)13-5-8(9,10)11/h3-4H,2,5H2,1H3,(H2,12,13,16).
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 236.20 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47376484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).