1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C21H18F4N4O — CID 66644485

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccc(F)cc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H18F4N4O/c22-15-5-8-17(9-6-15)29-18(11-19(28-29)21(23,24)25)12-26-20(30)27-16-7-4-13-2-1-3-14(13)10-16/h4-11H,1-3,12H2,(H2,26,27,30)
InChIKeyZYFIDFCKLPKOFW-UHFFFAOYSA-N
MW418.39 g/mol
LogP4.84
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 66644485) has the molecular formula C21H18F4N4O and a molecular weight of 418.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID66644485
Molecular FormulaC21H18F4N4O
Molecular Weight418.39 g/mol
Exact Mass418.14
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccc(F)cc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H18F4N4O/c22-15-5-8-17(9-6-15)29-18(11-19(28-29)21(23,24)25)12-26-20(30)27-16-7-4-13-2-1-3-14(13)10-16/h4-11H,1-3,12H2,(H2,26,27,30)
InChIKeyZYFIDFCKLPKOFW-UHFFFAOYSA-N
XLogP4.84
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea
CID 40777669
2-(2,3-dihydro-1H-inden-5-yl)-N-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide
CID 156012881
2-(2,3-dihydro-1H-inden-5-yl)-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide
CID 156013846
2-(2,3-dihydro-1H-inden-5-yl)-N-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
CID 156015127
2-(2,3-dihydro-1H-inden-5-yl)-N-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 156018060
1-[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-(4-cyclopropyl-3-fluorophenyl)urea
CID 66644081
[4-[2-(2,6-dimethylphenyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
CID 139296422
1-[3-Fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]urea
CID 70816169
1-[3-Fluoro-4-(2-methylsulfonylethyl)phenyl]-3-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]urea
CID 70816499
1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea
CID 26743430
1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 25390040

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 66644485) is 1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1ccc(F)cc1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is ZYFIDFCKLPKOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O/c22-15-5-8-17(9-6-15)29-18(11-19(28-29)21(23,24)25)12-26-20(30)27-16-7-4-13-2-1-3-14(13)10-16/h4-11H,1-3,12H2,(H2,26,27,30).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 418.39 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-3-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 66644485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).