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

C9H12ClF3N4O — CID 71053756

IUPAC1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C9H12ClF3N4O/c1-3-14-8(18)15-4-5-6(10)7(9(11,12)13)17(2)16-5/h3-4H2,1-2H3,(H2,14,15,18)
InChIKeyKOXFZSCIKBFYGU-UHFFFAOYSA-N
MW284.67 g/mol
LogP1.91
Rot. Bonds3

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

1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea (PubChem CID 71053756) has the molecular formula C9H12ClF3N4O and a molecular weight of 284.67 g/mol. Its IUPAC name is 1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
PubChem CID71053756
Molecular FormulaC9H12ClF3N4O
Molecular Weight284.67 g/mol
Exact Mass284.07
IUPAC Name1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C9H12ClF3N4O/c1-3-14-8(18)15-4-5-6(10)7(9(11,12)13)17(2)16-5/h3-4H2,1-2H3,(H2,14,15,18)
InChIKeyKOXFZSCIKBFYGU-UHFFFAOYSA-N
XLogP1.91
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea (CID 71053756) is 1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea is CCNC(=O)NCc1nn(C)c(C(F)(F)F)c1Cl.
What is the InChIKey of 1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea?
The InChIKey is KOXFZSCIKBFYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N4O/c1-3-14-8(18)15-4-5-6(10)7(9(11,12)13)17(2)16-5/h3-4H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea?
1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea has a molecular weight of 284.67 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea is sourced from PubChem (CID 71053756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).