1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea

C24H33F3N4O4 — CID 162647551

IUPAC1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C24H33F3N4O4/c1-22(2,3)19-12-20(31(30-19)13-16-7-6-10-34-16)29-21(32)28-17-11-15(24(25,26)27)8-9-18(17)35-14-23(4,5)33/h8-9,11-12,16,33H,6-7,10,13-14H2,1-5H3,(H2,28,29,32)/t16-/m1/s1
InChIKeyNWFXVJXGZQHBCY-MRXNPFEDSA-N
MW498.55 g/mol
LogP5.17
Rot. Bonds7

About 1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea

1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea (PubChem CID 162647551) has the molecular formula C24H33F3N4O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea
PubChem CID162647551
Molecular FormulaC24H33F3N4O4
Molecular Weight498.55 g/mol
Exact Mass498.25
IUPAC Name1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C24H33F3N4O4/c1-22(2,3)19-12-20(31(30-19)13-16-7-6-10-34-16)29-21(32)28-17-11-15(24(25,26)27)8-9-18(17)35-14-23(4,5)33/h8-9,11-12,16,33H,6-7,10,13-14H2,1-5H3,(H2,28,29,32)/t16-/m1/s1
InChIKeyNWFXVJXGZQHBCY-MRXNPFEDSA-N
XLogP5.17
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
CID 162652636
1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162658442
1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162670336
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 162676902
1-(5-Tert-butyl-2-methylpyrazol-3-yl)-3-[3-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]urea
CID 59420890
1-[2-(2-Methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-5-(1-methylpyrazol-4-yl)-2-phenylpyrazol-3-yl]urea
CID 74766875
2-(2-methoxyethoxy)-N-methyl-5-(trifluoromethyl)aniline;N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]formamide
CID 144628784
1-[5-(Difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
CID 100720728
1-[5-(Difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea
CID 100720880
2-[3,4-Dimethyl-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrazol-1-yl]ethanol
CID 109917190
2-[5-[[4-(2,2-Difluoroethoxy)phenyl]methylamino]-3,4-dimethylpyrazol-1-yl]ethanol
CID 109917219
N-(2-cyclopentylpyrazol-3-yl)-2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]acetamide
CID 112800332

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea (CID 162647551) is 1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea is CC(C)(O)COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cc(C(C)(C)C)nn1C[C@H]1CCCO1.
What is the InChIKey of 1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is NWFXVJXGZQHBCY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H33F3N4O4/c1-22(2,3)19-12-20(31(30-19)13-16-7-6-10-34-16)29-21(32)28-17-11-15(24(25,26)27)8-9-18(17)35-14-23(4,5)33/h8-9,11-12,16,33H,6-7,10,13-14H2,1-5H3,(H2,28,29,32)/t16-/m1/s1.
What are the key properties of 1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea?
1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 498.55 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162647551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).