ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea

C28H29F3N8O — CID 144629141

IUPACethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea
SMILESCC.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)Nc1cc(CC(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C26H23F3N8O.C2H6/c1-17-23(18-15-30-35(2)16-18)34-37(21-11-7-4-8-12-21)24(17)32-25(38)31-22-13-19(14-26(27,28)29)33-36(22)20-9-5-3-6-10-20;1-2/h3-13,15-16H,14H2,1-2H3,(H2,31,32,38);1-2H3
InChIKeyKMBFQMCMOGZACL-UHFFFAOYSA-N
MW550.59 g/mol
LogP6.54
Rot. Bonds6

About ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea

ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea (PubChem CID 144629141) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Nameethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea
PubChem CID144629141
Molecular FormulaC28H29F3N8O
Molecular Weight550.59 g/mol
Exact Mass550.24
IUPAC Nameethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea
SMILESCC.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)Nc1cc(CC(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C26H23F3N8O.C2H6/c1-17-23(18-15-30-35(2)16-18)34-37(21-11-7-4-8-12-21)24(17)32-25(38)31-22-13-19(14-26(27,28)29)33-36(22)20-9-5-3-6-10-20;1-2/h3-13,15-16H,14H2,1-2H3,(H2,31,32,38);1-2H3
InChIKeyKMBFQMCMOGZACL-UHFFFAOYSA-N
XLogP6.54
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90168972
phenyl N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamate
CID 89189120
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169258
1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea
CID 130355187
1-(4,4a-dihydronaphthalen-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169299
1-[(4R,5S)-2-ethyl-5-phenyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 135230656
1-(5-fluoro-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 122658035
1-[(1R,2R)-5-fluoro-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169169
acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 162314046
(2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 144629163
1-[(4R)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 145229098
1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355241

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea?
The IUPAC name of ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea (CID 144629141) is ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea.
What is the SMILES notation for ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea?
The canonical SMILES for ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea is CC.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)Nc1cc(CC(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea?
The InChIKey is KMBFQMCMOGZACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O.C2H6/c1-17-23(18-15-30-35(2)16-18)34-37(21-11-7-4-8-12-21)24(17)32-25(38)31-22-13-19(14-26(27,28)29)33-36(22)20-9-5-3-6-10-20;1-2/h3-13,15-16H,14H2,1-2H3,(H2,31,32,38);1-2H3.
What are the key properties of ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea?
ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea has a molecular weight of 550.59 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 144629141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).