1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea

C25H21F3N4O2 — CID 162603970

IUPAC1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)Nc1cc(-c2ccccc2)nn1-c1cccc(CO)c1
InChIInChI=1S/C25H21F3N4O2/c1-16-10-11-19(25(26,27)28)13-21(16)29-24(34)30-23-14-22(18-7-3-2-4-8-18)31-32(23)20-9-5-6-17(12-20)15-33/h2-14,33H,15H2,1H3,(H2,29,30,34)
InChIKeyNUZBRLUUFKLJBD-UHFFFAOYSA-N
MW466.46 g/mol
LogP6.00
Rot. Bonds5

About 1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea

1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 162603970) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
PubChem CID162603970
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)Nc1cc(-c2ccccc2)nn1-c1cccc(CO)c1
InChIInChI=1S/C25H21F3N4O2/c1-16-10-11-19(25(26,27)28)13-21(16)29-24(34)30-23-14-22(18-7-3-2-4-8-18)31-32(23)20-9-5-6-17(12-20)15-33/h2-14,33H,15H2,1H3,(H2,29,30,34)
InChIKeyNUZBRLUUFKLJBD-UHFFFAOYSA-N
XLogP6.00
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea (CID 162603970) is 1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea is Cc1ccc(C(F)(F)F)cc1NC(=O)Nc1cc(-c2ccccc2)nn1-c1cccc(CO)c1.
What is the InChIKey of 1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is NUZBRLUUFKLJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-16-10-11-19(25(26,27)28)13-21(16)29-24(34)30-23-14-22(18-7-3-2-4-8-18)31-32(23)20-9-5-6-17(12-20)15-33/h2-14,33H,15H2,1H3,(H2,29,30,34).
What are the key properties of 1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea?
1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 466.46 g/mol, XLogP of 6.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162603970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).