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

C18H14ClF3N4O2 — CID 58851251

IUPAC1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)nn1-c1ccc(CO)cc1
InChIInChI=1S/C18H14ClF3N4O2/c19-12-3-5-13(6-4-12)23-17(28)24-16-9-15(18(20,21)22)25-26(16)14-7-1-11(10-27)2-8-14/h1-9,27H,10H2,(H2,23,24,28)
InChIKeyVSLVLQMQYRNTSY-UHFFFAOYSA-N
MW410.78 g/mol
LogP4.68
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea (PubChem CID 58851251) has the molecular formula C18H14ClF3N4O2 and a molecular weight of 410.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea
PubChem CID58851251
Molecular FormulaC18H14ClF3N4O2
Molecular Weight410.78 g/mol
Exact Mass410.08
IUPAC Name1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)nn1-c1ccc(CO)cc1
InChIInChI=1S/C18H14ClF3N4O2/c19-12-3-5-13(6-4-12)23-17(28)24-16-9-15(18(20,21)22)25-26(16)14-7-1-11(10-27)2-8-14/h1-9,27H,10H2,(H2,23,24,28)
InChIKeyVSLVLQMQYRNTSY-UHFFFAOYSA-N
XLogP4.68
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea (CID 58851251) is 1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)nn1-c1ccc(CO)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea?
The InChIKey is VSLVLQMQYRNTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2/c19-12-3-5-13(6-4-12)23-17(28)24-16-9-15(18(20,21)22)25-26(16)14-7-1-11(10-27)2-8-14/h1-9,27H,10H2,(H2,23,24,28).
What are the key properties of 1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea?
1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea has a molecular weight of 410.78 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 58851251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).