1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C18H19F3N6O — CID 19449749

IUPAC1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCn1ncc(Cn2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cn2)c1C
InChIInChI=1S/C18H19F3N6O/c1-3-27-12(2)13(8-23-27)10-26-11-16(9-22-26)25-17(28)24-15-6-4-5-14(7-15)18(19,20)21/h4-9,11H,3,10H2,1-2H3,(H2,24,25,28)
InChIKeyDPKBVAPSOAGZIY-UHFFFAOYSA-N
MW392.39 g/mol
LogP4.12
Rot. Bonds5

About 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 19449749) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID19449749
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCn1ncc(Cn2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cn2)c1C
InChIInChI=1S/C18H19F3N6O/c1-3-27-12(2)13(8-23-27)10-26-11-16(9-22-26)25-17(28)24-15-6-4-5-14(7-15)18(19,20)21/h4-9,11H,3,10H2,1-2H3,(H2,24,25,28)
InChIKeyDPKBVAPSOAGZIY-UHFFFAOYSA-N
XLogP4.12
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447936
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447776
1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449693
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447957
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19340299
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19531003
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508361
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19328827
1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 19475757

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 19449749) is 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is CCn1ncc(Cn2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cn2)c1C.
What is the InChIKey of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DPKBVAPSOAGZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-3-27-12(2)13(8-23-27)10-26-11-16(9-22-26)25-17(28)24-15-6-4-5-14(7-15)18(19,20)21/h4-9,11H,3,10H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 392.39 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 19449749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).