3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea

C16H21F2N7O — CID 170788689

IUPAC3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea
SMILESCN(C(=O)Nc1cnn(CC(F)F)c1)C1CCN(c2cccnn2)CC1
InChIInChI=1S/C16H21F2N7O/c1-23(16(26)21-12-9-20-25(10-12)11-14(17)18)13-4-7-24(8-5-13)15-3-2-6-19-22-15/h2-3,6,9-10,13-14H,4-5,7-8,11H2,1H3,(H,21,26)
InChIKeyVBFNCUNWPIZCGI-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.07
Rot. Bonds5

About 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea

3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea (PubChem CID 170788689) has the molecular formula C16H21F2N7O and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea
PubChem CID170788689
Molecular FormulaC16H21F2N7O
Molecular Weight365.39 g/mol
Exact Mass365.18
IUPAC Name3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea
SMILESCN(C(=O)Nc1cnn(CC(F)F)c1)C1CCN(c2cccnn2)CC1
InChIInChI=1S/C16H21F2N7O/c1-23(16(26)21-12-9-20-25(10-12)11-14(17)18)13-4-7-24(8-5-13)15-3-2-6-19-22-15/h2-3,6,9-10,13-14H,4-5,7-8,11H2,1H3,(H,21,26)
InChIKeyVBFNCUNWPIZCGI-UHFFFAOYSA-N
XLogP2.07
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea (CID 170788689) is 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea is CN(C(=O)Nc1cnn(CC(F)F)c1)C1CCN(c2cccnn2)CC1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea?
The InChIKey is VBFNCUNWPIZCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N7O/c1-23(16(26)21-12-9-20-25(10-12)11-14(17)18)13-4-7-24(8-5-13)15-3-2-6-19-22-15/h2-3,6,9-10,13-14H,4-5,7-8,11H2,1H3,(H,21,26).
What are the key properties of 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea?
3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea has a molecular weight of 365.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-4-yl)urea is sourced from PubChem (CID 170788689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).