1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea

C16H24F2N6O — CID 166281019

IUPAC1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea
SMILESCCn1nc(C(C)(C)C)cc1NC(=O)NCc1cc(C(F)F)nn1C
InChIInChI=1S/C16H24F2N6O/c1-6-24-13(8-12(22-24)16(2,3)4)20-15(25)19-9-10-7-11(14(17)18)21-23(10)5/h7-8,14H,6,9H2,1-5H3,(H2,19,20,25)
InChIKeyANHMNUWURYFRKS-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.19
Rot. Bonds5

About 1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea

1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea (PubChem CID 166281019) has the molecular formula C16H24F2N6O and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea
PubChem CID166281019
Molecular FormulaC16H24F2N6O
Molecular Weight354.41 g/mol
Exact Mass354.20
IUPAC Name1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea
SMILESCCn1nc(C(C)(C)C)cc1NC(=O)NCc1cc(C(F)F)nn1C
InChIInChI=1S/C16H24F2N6O/c1-6-24-13(8-12(22-24)16(2,3)4)20-15(25)19-9-10-7-11(14(17)18)21-23(10)5/h7-8,14H,6,9H2,1-5H3,(H2,19,20,25)
InChIKeyANHMNUWURYFRKS-UHFFFAOYSA-N
XLogP3.19
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea (CID 166281019) is 1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea is CCn1nc(C(C)(C)C)cc1NC(=O)NCc1cc(C(F)F)nn1C.
What is the InChIKey of 1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea?
The InChIKey is ANHMNUWURYFRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N6O/c1-6-24-13(8-12(22-24)16(2,3)4)20-15(25)19-9-10-7-11(14(17)18)21-23(10)5/h7-8,14H,6,9H2,1-5H3,(H2,19,20,25).
What are the key properties of 1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea?
1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea has a molecular weight of 354.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-ethylpyrazol-5-yl)-3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]urea is sourced from PubChem (CID 166281019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).