1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea

C13H20F2N4O — CID 126780377

IUPAC1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea
SMILESCN(C(=O)Nc1cnn(CC(F)F)c1)C1CCCCC1
InChIInChI=1S/C13H20F2N4O/c1-18(11-5-3-2-4-6-11)13(20)17-10-7-16-19(8-10)9-12(14)15/h7-8,11-12H,2-6,9H2,1H3,(H,17,20)
InChIKeyICHIJQJBWUSCCR-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.94
Rot. Bonds4

About 1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea

1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea (PubChem CID 126780377) has the molecular formula C13H20F2N4O and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea
PubChem CID126780377
Molecular FormulaC13H20F2N4O
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea
SMILESCN(C(=O)Nc1cnn(CC(F)F)c1)C1CCCCC1
InChIInChI=1S/C13H20F2N4O/c1-18(11-5-3-2-4-6-11)13(20)17-10-7-16-19(8-10)9-12(14)15/h7-8,11-12H,2-6,9H2,1H3,(H,17,20)
InChIKeyICHIJQJBWUSCCR-UHFFFAOYSA-N
XLogP2.94
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea?
The IUPAC name of 1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea (CID 126780377) is 1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea.
What is the SMILES notation for 1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea?
The canonical SMILES for 1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea is CN(C(=O)Nc1cnn(CC(F)F)c1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea?
The InChIKey is ICHIJQJBWUSCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O/c1-18(11-5-3-2-4-6-11)13(20)17-10-7-16-19(8-10)9-12(14)15/h7-8,11-12H,2-6,9H2,1H3,(H,17,20).
What are the key properties of 1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea?
1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea has a molecular weight of 286.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-methylurea is sourced from PubChem (CID 126780377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).