1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea

C14H22F2N4O — CID 126791209

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea
SMILESCC1(C)CCC(NC(=O)Nc2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C14H22F2N4O/c1-14(2)5-3-10(4-6-14)18-13(21)19-11-7-17-20(8-11)9-12(15)16/h7-8,10,12H,3-6,9H2,1-2H3,(H2,18,19,21)
InChIKeyHEHKDLKAIUESMG-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.24
Rot. Bonds4

About 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea (PubChem CID 126791209) has the molecular formula C14H22F2N4O and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea
PubChem CID126791209
Molecular FormulaC14H22F2N4O
Molecular Weight300.35 g/mol
Exact Mass300.18
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea
SMILESCC1(C)CCC(NC(=O)Nc2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C14H22F2N4O/c1-14(2)5-3-10(4-6-14)18-13(21)19-11-7-17-20(8-11)9-12(15)16/h7-8,10,12H,3-6,9H2,1-2H3,(H2,18,19,21)
InChIKeyHEHKDLKAIUESMG-UHFFFAOYSA-N
XLogP3.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea (CID 126791209) is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea is CC1(C)CCC(NC(=O)Nc2cnn(CC(F)F)c2)CC1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea?
The InChIKey is HEHKDLKAIUESMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N4O/c1-14(2)5-3-10(4-6-14)18-13(21)19-11-7-17-20(8-11)9-12(15)16/h7-8,10,12H,3-6,9H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea?
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea has a molecular weight of 300.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4,4-dimethylcyclohexyl)urea is sourced from PubChem (CID 126791209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).