[4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea

C9H12ClF3N4O — CID 59833741

IUPAC[4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea
SMILESCC(C)n1nc(C(F)(F)F)c(Cl)c1CNC(N)=O
InChIInChI=1S/C9H12ClF3N4O/c1-4(2)17-5(3-15-8(14)18)6(10)7(16-17)9(11,12)13/h4H,3H2,1-2H3,(H3,14,15,18)
InChIKeyFVUKNBUISAPAIN-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.30
Rot. Bonds3

About [4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea

[4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea (PubChem CID 59833741) has the molecular formula C9H12ClF3N4O and a molecular weight of 284.67 g/mol. Its IUPAC name is [4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea.

Molecular Properties

Compound Name[4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea
PubChem CID59833741
Molecular FormulaC9H12ClF3N4O
Molecular Weight284.67 g/mol
Exact Mass284.07
IUPAC Name[4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea
SMILESCC(C)n1nc(C(F)(F)F)c(Cl)c1CNC(N)=O
InChIInChI=1S/C9H12ClF3N4O/c1-4(2)17-5(3-15-8(14)18)6(10)7(16-17)9(11,12)13/h4H,3H2,1-2H3,(H3,14,15,18)
InChIKeyFVUKNBUISAPAIN-UHFFFAOYSA-N
XLogP2.30
TPSA72.94 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 ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea?
The IUPAC name of [4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea (CID 59833741) is [4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea.
What is the SMILES notation for [4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea?
The canonical SMILES for [4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea is CC(C)n1nc(C(F)(F)F)c(Cl)c1CNC(N)=O.
What is the InChIKey of [4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea?
The InChIKey is FVUKNBUISAPAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N4O/c1-4(2)17-5(3-15-8(14)18)6(10)7(16-17)9(11,12)13/h4H,3H2,1-2H3,(H3,14,15,18).
What are the key properties of [4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea?
[4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea has a molecular weight of 284.67 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methylurea is sourced from PubChem (CID 59833741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).