1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea

C14H14ClF3N4O — CID 19589614

IUPAC1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea
SMILESCc1cc(C(F)(F)F)nn1CCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H14ClF3N4O/c1-9-7-12(14(16,17)18)21-22(9)6-5-19-13(23)20-11-4-2-3-10(15)8-11/h2-4,7-8H,5-6H2,1H3,(H2,19,20,23)
InChIKeyKSPPVABQGDEVSX-UHFFFAOYSA-N
MW346.74 g/mol
LogP3.69
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea

1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea (PubChem CID 19589614) has the molecular formula C14H14ClF3N4O and a molecular weight of 346.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea
PubChem CID19589614
Molecular FormulaC14H14ClF3N4O
Molecular Weight346.74 g/mol
Exact Mass346.08
IUPAC Name1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea
SMILESCc1cc(C(F)(F)F)nn1CCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H14ClF3N4O/c1-9-7-12(14(16,17)18)21-22(9)6-5-19-13(23)20-11-4-2-3-10(15)8-11/h2-4,7-8H,5-6H2,1H3,(H2,19,20,23)
InChIKeyKSPPVABQGDEVSX-UHFFFAOYSA-N
XLogP3.69
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea (CID 19589614) is 1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea is Cc1cc(C(F)(F)F)nn1CCNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
The InChIKey is KSPPVABQGDEVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O/c1-9-7-12(14(16,17)18)21-22(9)6-5-19-13(23)20-11-4-2-3-10(15)8-11/h2-4,7-8H,5-6H2,1H3,(H2,19,20,23).
What are the key properties of 1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea has a molecular weight of 346.74 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea is sourced from PubChem (CID 19589614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).