1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea

C21H19ClF4N4O3 — CID 70815703

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(COCCO)c(F)c1
InChIInChI=1S/C21H19ClF4N4O3/c22-14-2-1-3-16(8-14)30-17(10-19(29-30)21(24,25)26)11-27-20(32)28-15-5-4-13(18(23)9-15)12-33-7-6-31/h1-5,8-10,31H,6-7,11-12H2,(H2,27,28,32)
InChIKeyISPZBAAQBYGWSY-UHFFFAOYSA-N
MW486.85 g/mol
LogP4.51
Rot. Bonds8

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea (PubChem CID 70815703) has the molecular formula C21H19ClF4N4O3 and a molecular weight of 486.85 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea
PubChem CID70815703
Molecular FormulaC21H19ClF4N4O3
Molecular Weight486.85 g/mol
Exact Mass486.11
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(COCCO)c(F)c1
InChIInChI=1S/C21H19ClF4N4O3/c22-14-2-1-3-16(8-14)30-17(10-19(29-30)21(24,25)26)11-27-20(32)28-15-5-4-13(18(23)9-15)12-33-7-6-31/h1-5,8-10,31H,6-7,11-12H2,(H2,27,28,32)
InChIKeyISPZBAAQBYGWSY-UHFFFAOYSA-N
XLogP4.51
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.85
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide
CID 70815436
1-((3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-yl)methyl)-3-(3-fluoro-4-(2-hydroxyethyl)phenyl)urea
CID 70815884
1-[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 70815946
1-[[3-Tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]urea
CID 70816005
1-((3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-yl)methyl)-3-(3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl)urea
CID 70816039
1-((1-(3-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-3-(4-(1,2,3-trihydroxypropan-2-yl)phenyl)urea
CID 70816060
1-((3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-yl)methyl)-3-(3-fluoro-4-(1-hydroxycyclopropyl)phenyl)urea
CID 70816071
1-[[2-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
CID 70816072
1-((1-(3-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-3-(3-fluoro-4-(hydroxymethyl)phenyl)urea
CID 70816076
1-[[2-(4-Chloro-3-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
CID 70816086
1-((1-(3-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-3-(3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl)urea
CID 70816088
1-((1-(3-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-3-(4-(3-hydroxyoxetan-3-yl)phenyl)urea
CID 70816103

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea (CID 70815703) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(COCCO)c(F)c1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea?
The InChIKey is ISPZBAAQBYGWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N4O3/c22-14-2-1-3-16(8-14)30-17(10-19(29-30)21(24,25)26)11-27-20(32)28-15-5-4-13(18(23)9-15)12-33-7-6-31/h1-5,8-10,31H,6-7,11-12H2,(H2,27,28,32).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea has a molecular weight of 486.85 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]urea is sourced from PubChem (CID 70815703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).