3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea

C14H16F3N5O2 — CID 138025211

IUPAC3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea
SMILESCCn1ncc(NC(=O)N(C)Cc2cccc(=O)[nH]2)c1C(F)(F)F
InChIInChI=1S/C14H16F3N5O2/c1-3-22-12(14(15,16)17)10(7-18-22)20-13(24)21(2)8-9-5-4-6-11(23)19-9/h4-7H,3,8H2,1-2H3,(H,19,23)(H,20,24)
InChIKeySJFKZRBZPHUFEM-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.27
Rot. Bonds4

About 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea

3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea (PubChem CID 138025211) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea
PubChem CID138025211
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea
SMILESCCn1ncc(NC(=O)N(C)Cc2cccc(=O)[nH]2)c1C(F)(F)F
InChIInChI=1S/C14H16F3N5O2/c1-3-22-12(14(15,16)17)10(7-18-22)20-13(24)21(2)8-9-5-4-6-11(23)19-9/h4-7H,3,8H2,1-2H3,(H,19,23)(H,20,24)
InChIKeySJFKZRBZPHUFEM-UHFFFAOYSA-N
XLogP2.27
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea?
The IUPAC name of 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea (CID 138025211) is 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea.
What is the SMILES notation for 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea?
The canonical SMILES for 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea is CCn1ncc(NC(=O)N(C)Cc2cccc(=O)[nH]2)c1C(F)(F)F.
What is the InChIKey of 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea?
The InChIKey is SJFKZRBZPHUFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c1-3-22-12(14(15,16)17)10(7-18-22)20-13(24)21(2)8-9-5-4-6-11(23)19-9/h4-7H,3,8H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea?
3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea has a molecular weight of 343.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea is sourced from PubChem (CID 138025211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).