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

C20H15ClF4N6O — CID 162661378

IUPAC1-[[1-(3-chloro-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)c(Cl)c3)cccc21
InChIInChI=1S/C20H15ClF4N6O/c1-30-17-4-2-3-16(13(17)10-27-30)28-19(32)26-9-12-8-18(20(23,24)25)29-31(12)11-5-6-15(22)14(21)7-11/h2-8,10H,9H2,1H3,(H2,26,28,32)
InChIKeySOPSWTDZQBSCGN-UHFFFAOYSA-N
MW466.83 g/mol
LogP4.89
Rot. Bonds4

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

1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 162661378) has the molecular formula C20H15ClF4N6O and a molecular weight of 466.83 g/mol. Its IUPAC name is 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
PubChem CID162661378
Molecular FormulaC20H15ClF4N6O
Molecular Weight466.83 g/mol
Exact Mass466.09
IUPAC Name1-[[1-(3-chloro-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)c(Cl)c3)cccc21
InChIInChI=1S/C20H15ClF4N6O/c1-30-17-4-2-3-16(13(17)10-27-30)28-19(32)26-9-12-8-18(20(23,24)25)29-31(12)11-5-6-15(22)14(21)7-11/h2-8,10H,9H2,1H3,(H2,26,28,32)
InChIKeySOPSWTDZQBSCGN-UHFFFAOYSA-N
XLogP4.89
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.83
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (CID 162661378) is 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[[1-(3-chloro-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)c(Cl)c3)cccc21.
What is the InChIKey of 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is SOPSWTDZQBSCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N6O/c1-30-17-4-2-3-16(13(17)10-27-30)28-19(32)26-9-12-8-18(20(23,24)25)29-31(12)11-5-6-15(22)14(21)7-11/h2-8,10H,9H2,1H3,(H2,26,28,32).
What are the key properties of 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 466.83 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 162661378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).