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

C19H16ClF3N4O2 — CID 70815946

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(CO)cc1
InChIInChI=1S/C19H16ClF3N4O2/c20-13-2-1-3-15(8-13)27-16(9-17(26-27)19(21,22)23)10-24-18(29)25-14-6-4-12(11-28)5-7-14/h1-9,28H,10-11H2,(H2,24,25,29)
InChIKeyTUNPBROLOKWLKN-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.36
Rot. Bonds5

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

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea (PubChem CID 70815946) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea
PubChem CID70815946
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(CO)cc1
InChIInChI=1S/C19H16ClF3N4O2/c20-13-2-1-3-15(8-13)27-16(9-17(26-27)19(21,22)23)10-24-18(29)25-14-6-4-12(11-28)5-7-14/h1-9,28H,10-11H2,(H2,24,25,29)
InChIKeyTUNPBROLOKWLKN-UHFFFAOYSA-N
XLogP4.36
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea (CID 70815946) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(CO)cc1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea?
The InChIKey is TUNPBROLOKWLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c20-13-2-1-3-15(8-13)27-16(9-17(26-27)19(21,22)23)10-24-18(29)25-14-6-4-12(11-28)5-7-14/h1-9,28H,10-11H2,(H2,24,25,29).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea has a molecular weight of 424.81 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 70815946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).