1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea

C20H16F4N6O — CID 162652328

IUPAC1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3ccc(F)cc3)cccc21
InChIInChI=1S/C20H16F4N6O/c1-29-17-4-2-3-16(15(17)11-26-29)27-19(31)25-10-14-9-18(20(22,23)24)28-30(14)13-7-5-12(21)6-8-13/h2-9,11H,10H2,1H3,(H2,25,27,31)
InChIKeyRIOIFHOOMUWLCG-UHFFFAOYSA-N
MW432.38 g/mol
LogP4.24
Rot. Bonds4

About 1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea

1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 162652328) has the molecular formula C20H16F4N6O and a molecular weight of 432.38 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
PubChem CID162652328
Molecular FormulaC20H16F4N6O
Molecular Weight432.38 g/mol
Exact Mass432.13
IUPAC Name1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3ccc(F)cc3)cccc21
InChIInChI=1S/C20H16F4N6O/c1-29-17-4-2-3-16(15(17)11-26-29)27-19(31)25-10-14-9-18(20(22,23)24)28-30(14)13-7-5-12(21)6-8-13/h2-9,11H,10H2,1H3,(H2,25,27,31)
InChIKeyRIOIFHOOMUWLCG-UHFFFAOYSA-N
XLogP4.24
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Abt-116
CID 46890602
1-{[4-(azepan-1-yl)-3-fluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 11338019
3-1H-indazol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 11416356
1-{[4-(azepan-1-yl)-3,5-difluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749351
3-1H-indazol-4-yl-1-{[3-(trifluoromethyl)phenyl]methyl}urea
CID 22337600
1-[(4-fluorophenyl)methyl]-3-(1-methyl-1H-indazol-4-yl)urea
CID 22337693
1-(2-{4-[1-(4-Fluoro-phenyl)-5-(1-methyl-1H-pyrazol-3-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11049209
1-[3,5-di(pyrazol-1-yl)phenyl]-3-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea
CID 44455846
1-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 49803625
1-({4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorophenyl}methyl)-3-1H-indazol-4-ylurea
CID 16748373
1-({4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,5-difluorophenyl}methyl)-3-1H-indazol-4-ylurea
CID 16748374
1-({4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-fluorophenyl}methyl)-3-1H-indazol-4-ylurea
CID 16749355

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (CID 162652328) is 1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is Cn1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3ccc(F)cc3)cccc21.
What is the InChIKey of 1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is RIOIFHOOMUWLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O/c1-29-17-4-2-3-16(15(17)11-26-29)27-19(31)25-10-14-9-18(20(22,23)24)28-30(14)13-7-5-12(21)6-8-13/h2-9,11H,10H2,1H3,(H2,25,27,31).
What are the key properties of 1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 432.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 162652328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).