3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea

C11H16ClF3N4O — CID 59833731

IUPAC3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea
SMILESCC(C)n1nc(CNC(=O)N(C)C)c(Cl)c1C(F)(F)F
InChIInChI=1S/C11H16ClF3N4O/c1-6(2)19-9(11(13,14)15)8(12)7(17-19)5-16-10(20)18(3)4/h6H,5H2,1-4H3,(H,16,20)
InChIKeyIMKYVBCGPACLHA-UHFFFAOYSA-N
MW312.72 g/mol
LogP2.91
Rot. Bonds3

About 3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea

3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea (PubChem CID 59833731) has the molecular formula C11H16ClF3N4O and a molecular weight of 312.72 g/mol. Its IUPAC name is 3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea
PubChem CID59833731
Molecular FormulaC11H16ClF3N4O
Molecular Weight312.72 g/mol
Exact Mass312.10
IUPAC Name3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea
SMILESCC(C)n1nc(CNC(=O)N(C)C)c(Cl)c1C(F)(F)F
InChIInChI=1S/C11H16ClF3N4O/c1-6(2)19-9(11(13,14)15)8(12)7(17-19)5-16-10(20)18(3)4/h6H,5H2,1-4H3,(H,16,20)
InChIKeyIMKYVBCGPACLHA-UHFFFAOYSA-N
XLogP2.91
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea (CID 59833731) is 3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea is CC(C)n1nc(CNC(=O)N(C)C)c(Cl)c1C(F)(F)F.
What is the InChIKey of 3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea?
The InChIKey is IMKYVBCGPACLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N4O/c1-6(2)19-9(11(13,14)15)8(12)7(17-19)5-16-10(20)18(3)4/h6H,5H2,1-4H3,(H,16,20).
What are the key properties of 3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea?
3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea has a molecular weight of 312.72 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 59833731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).