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

C21H20ClF3N4O4 — CID 70816576

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(OCC(O)CO)cc1
InChIInChI=1S/C21H20ClF3N4O4/c22-13-2-1-3-15(8-13)29-16(9-19(28-29)21(23,24)25)10-26-20(32)27-14-4-6-18(7-5-14)33-12-17(31)11-30/h1-9,17,30-31H,10-12H2,(H2,26,27,32)
InChIKeyICNZYBGWADWFDS-UHFFFAOYSA-N
MW484.86 g/mol
LogP3.60
Rot. Bonds8

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

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea (PubChem CID 70816576) has the molecular formula C21H20ClF3N4O4 and a molecular weight of 484.86 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea
PubChem CID70816576
Molecular FormulaC21H20ClF3N4O4
Molecular Weight484.86 g/mol
Exact Mass484.11
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(OCC(O)CO)cc1
InChIInChI=1S/C21H20ClF3N4O4/c22-13-2-1-3-15(8-13)29-16(9-19(28-29)21(23,24)25)10-26-20(32)27-14-4-6-18(7-5-14)33-12-17(31)11-30/h1-9,17,30-31H,10-12H2,(H2,26,27,32)
InChIKeyICNZYBGWADWFDS-UHFFFAOYSA-N
XLogP3.60
TPSA108.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyridin-3-ylurea
CID 71238405
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
CID 71237892
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3,5-difluoro-4-(methanesulfonamidomethyl)phenyl]urea
CID 71565792
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 123328677
1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71238610
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea
CID 70816584
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816375
1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 71238690
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892
1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71237862
1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 66644366
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(6-hydroxy-1,3-benzoxazol-2-yl)urea
CID 57333954

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea (CID 70816576) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(OCC(O)CO)cc1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea?
The InChIKey is ICNZYBGWADWFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O4/c22-13-2-1-3-15(8-13)29-16(9-19(28-29)21(23,24)25)10-26-20(32)27-14-4-6-18(7-5-14)33-12-17(31)11-30/h1-9,17,30-31H,10-12H2,(H2,26,27,32).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea has a molecular weight of 484.86 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea is sourced from PubChem (CID 70816576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).