1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea

C25H21F3N8O — CID 90168931

IUPAC1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)Nc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C25H21F3N8O/c1-16-22(17-14-29-34(2)15-17)33-36(19-11-7-4-8-12-19)23(16)31-24(37)30-21-13-20(25(26,27)28)32-35(21)18-9-5-3-6-10-18/h3-15H,1-2H3,(H2,30,31,37)
InChIKeyQJVHIMLGONEYEE-UHFFFAOYSA-N
MW506.49 g/mol
LogP5.43
Rot. Bonds5

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

1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea (PubChem CID 90168931) has the molecular formula C25H21F3N8O and a molecular weight of 506.49 g/mol. Its IUPAC name is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
PubChem CID90168931
Molecular FormulaC25H21F3N8O
Molecular Weight506.49 g/mol
Exact Mass506.18
IUPAC Name1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)Nc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C25H21F3N8O/c1-16-22(17-14-29-34(2)15-17)33-36(19-11-7-4-8-12-19)23(16)31-24(37)30-21-13-20(25(26,27)28)32-35(21)18-9-5-3-6-10-18/h3-15H,1-2H3,(H2,30,31,37)
InChIKeyQJVHIMLGONEYEE-UHFFFAOYSA-N
XLogP5.43
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea (CID 90168931) is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)Nc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The InChIKey is QJVHIMLGONEYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O/c1-16-22(17-14-29-34(2)15-17)33-36(19-11-7-4-8-12-19)23(16)31-24(37)30-21-13-20(25(26,27)28)32-35(21)18-9-5-3-6-10-18/h3-15H,1-2H3,(H2,30,31,37).
What are the key properties of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea has a molecular weight of 506.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 90168931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).