1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea

C14H23F3N4O — CID 75517889

IUPAC1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
SMILESCc1c(CNC(=O)NC(CC(C)(C)C)C(F)(F)F)cnn1C
InChIInChI=1S/C14H23F3N4O/c1-9-10(8-19-21(9)5)7-18-12(22)20-11(14(15,16)17)6-13(2,3)4/h8,11H,6-7H2,1-5H3,(H2,18,20,22)
InChIKeyAIMJGDYZQPLNGX-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.89
Rot. Bonds4

About 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea

1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea (PubChem CID 75517889) has the molecular formula C14H23F3N4O and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
PubChem CID75517889
Molecular FormulaC14H23F3N4O
Molecular Weight320.36 g/mol
Exact Mass320.18
IUPAC Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
SMILESCc1c(CNC(=O)NC(CC(C)(C)C)C(F)(F)F)cnn1C
InChIInChI=1S/C14H23F3N4O/c1-9-10(8-19-21(9)5)7-18-12(22)20-11(14(15,16)17)6-13(2,3)4/h8,11H,6-7H2,1-5H3,(H2,18,20,22)
InChIKeyAIMJGDYZQPLNGX-UHFFFAOYSA-N
XLogP2.89
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea (CID 75517889) is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea is Cc1c(CNC(=O)NC(CC(C)(C)C)C(F)(F)F)cnn1C.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The InChIKey is AIMJGDYZQPLNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4O/c1-9-10(8-19-21(9)5)7-18-12(22)20-11(14(15,16)17)6-13(2,3)4/h8,11H,6-7H2,1-5H3,(H2,18,20,22).
What are the key properties of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea has a molecular weight of 320.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea is sourced from PubChem (CID 75517889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).