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

C23H24ClFN6O — CID 162661665

IUPAC1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(F)c(Cl)c3)cccc21
InChIInChI=1S/C23H24ClFN6O/c1-23(2,3)21-11-15(31(29-21)14-8-9-18(25)17(24)10-14)12-26-22(32)28-19-6-5-7-20-16(19)13-27-30(20)4/h5-11,13H,12H2,1-4H3,(H2,26,28,32)
InChIKeyDFTJYYKLPAVHKL-UHFFFAOYSA-N
MW454.94 g/mol
LogP5.17
Rot. Bonds4

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

1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 162661665) has the molecular formula C23H24ClFN6O and a molecular weight of 454.94 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
PubChem CID162661665
Molecular FormulaC23H24ClFN6O
Molecular Weight454.94 g/mol
Exact Mass454.17
IUPAC Name1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(F)c(Cl)c3)cccc21
InChIInChI=1S/C23H24ClFN6O/c1-23(2,3)21-11-15(31(29-21)14-8-9-18(25)17(24)10-14)12-26-22(32)28-19-6-5-7-20-16(19)13-27-30(20)4/h5-11,13H,12H2,1-4H3,(H2,26,28,32)
InChIKeyDFTJYYKLPAVHKL-UHFFFAOYSA-N
XLogP5.17
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.94
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (CID 162661665) is 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(F)c(Cl)c3)cccc21.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is DFTJYYKLPAVHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O/c1-23(2,3)21-11-15(31(29-21)14-8-9-18(25)17(24)10-14)12-26-22(32)28-19-6-5-7-20-16(19)13-27-30(20)4/h5-11,13H,12H2,1-4H3,(H2,26,28,32).
What are the key properties of 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 454.94 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 162661665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).