1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea

C12H18ClF3N4O — CID 136573466

IUPAC1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea
SMILESCCCCN(CC)C(=O)Nc1c(Cl)nn(C)c1C(F)(F)F
InChIInChI=1S/C12H18ClF3N4O/c1-4-6-7-20(5-2)11(21)17-8-9(12(14,15)16)19(3)18-10(8)13/h4-7H2,1-3H3,(H,17,21)
InChIKeyUZQKPOMRRYJFRO-UHFFFAOYSA-N
MW326.75 g/mol
LogP3.75
Rot. Bonds5

About 1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea

1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea (PubChem CID 136573466) has the molecular formula C12H18ClF3N4O and a molecular weight of 326.75 g/mol. Its IUPAC name is 1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea.

Molecular Properties

Compound Name1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea
PubChem CID136573466
Molecular FormulaC12H18ClF3N4O
Molecular Weight326.75 g/mol
Exact Mass326.11
IUPAC Name1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea
SMILESCCCCN(CC)C(=O)Nc1c(Cl)nn(C)c1C(F)(F)F
InChIInChI=1S/C12H18ClF3N4O/c1-4-6-7-20(5-2)11(21)17-8-9(12(14,15)16)19(3)18-10(8)13/h4-7H2,1-3H3,(H,17,21)
InChIKeyUZQKPOMRRYJFRO-UHFFFAOYSA-N
XLogP3.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea?
The IUPAC name of 1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea (CID 136573466) is 1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea.
What is the SMILES notation for 1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea?
The canonical SMILES for 1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea is CCCCN(CC)C(=O)Nc1c(Cl)nn(C)c1C(F)(F)F.
What is the InChIKey of 1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea?
The InChIKey is UZQKPOMRRYJFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF3N4O/c1-4-6-7-20(5-2)11(21)17-8-9(12(14,15)16)19(3)18-10(8)13/h4-7H2,1-3H3,(H,17,21).
What are the key properties of 1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea?
1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea has a molecular weight of 326.75 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-chloro-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1-ethylurea is sourced from PubChem (CID 136573466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).