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

C21H20ClF3N4O4 — CID 70816060

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(C(O)(CO)CO)cc1
InChIInChI=1S/C21H20ClF3N4O4/c22-14-2-1-3-16(8-14)29-17(9-18(28-29)21(23,24)25)10-26-19(32)27-15-6-4-13(5-7-15)20(33,11-30)12-31/h1-9,30-31,33H,10-12H2,(H2,26,27,32)
InChIKeyJHBKBDZWMZQSJT-UHFFFAOYSA-N
MW484.86 g/mol
LogP3.04
Rot. Bonds7

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

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]urea (PubChem CID 70816060) 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-(1,2,3-trihydroxypropan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]urea
PubChem CID70816060
Molecular FormulaC21H20ClF3N4O4
Molecular Weight484.86 g/mol
Exact Mass484.11
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(C(O)(CO)CO)cc1
InChIInChI=1S/C21H20ClF3N4O4/c22-14-2-1-3-16(8-14)29-17(9-18(28-29)21(23,24)25)10-26-19(32)27-15-6-4-13(5-7-15)20(33,11-30)12-31/h1-9,30-31,33H,10-12H2,(H2,26,27,32)
InChIKeyJHBKBDZWMZQSJT-UHFFFAOYSA-N
XLogP3.04
TPSA119.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]urea (CID 70816060) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(C(O)(CO)CO)cc1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]urea?
The InChIKey is JHBKBDZWMZQSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O4/c22-14-2-1-3-16(8-14)29-17(9-18(28-29)21(23,24)25)10-26-19(32)27-15-6-4-13(5-7-15)20(33,11-30)12-31/h1-9,30-31,33H,10-12H2,(H2,26,27,32).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]urea has a molecular weight of 484.86 g/mol, XLogP of 3.04, 7 rotatable bonds, 5 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-(1,2,3-trihydroxypropan-2-yl)phenyl]urea is sourced from PubChem (CID 70816060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).