1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea

C12H12F3N5O — CID 99835817

IUPAC1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
SMILESCc1ccc(NC(=O)Nc2ccn(CC(F)(F)F)n2)nc1
InChIInChI=1S/C12H12F3N5O/c1-8-2-3-9(16-6-8)17-11(21)18-10-4-5-20(19-10)7-12(13,14)15/h2-6H,7H2,1H3,(H2,16,17,18,19,21)
InChIKeyMFUFXKHRRYZXSJ-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.79
Rot. Bonds3

About 1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea

1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea (PubChem CID 99835817) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
PubChem CID99835817
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
SMILESCc1ccc(NC(=O)Nc2ccn(CC(F)(F)F)n2)nc1
InChIInChI=1S/C12H12F3N5O/c1-8-2-3-9(16-6-8)17-11(21)18-10-4-5-20(19-10)7-12(13,14)15/h2-6H,7H2,1H3,(H2,16,17,18,19,21)
InChIKeyMFUFXKHRRYZXSJ-UHFFFAOYSA-N
XLogP2.79
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea (CID 99835817) is 1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea is Cc1ccc(NC(=O)Nc2ccn(CC(F)(F)F)n2)nc1.
What is the InChIKey of 1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
The InChIKey is MFUFXKHRRYZXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c1-8-2-3-9(16-6-8)17-11(21)18-10-4-5-20(19-10)7-12(13,14)15/h2-6H,7H2,1H3,(H2,16,17,18,19,21).
What are the key properties of 1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea has a molecular weight of 299.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-pyridinyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 99835817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).