1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea

C24H25ClN6O2 — CID 162668074

IUPAC1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea
SMILESCC(=O)n1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3)cccc21
InChIInChI=1S/C24H25ClN6O2/c1-15(32)30-21-10-6-9-20(19(21)14-27-30)28-23(33)26-13-18-12-22(24(2,3)4)29-31(18)17-8-5-7-16(25)11-17/h5-12,14H,13H2,1-4H3,(H2,26,28,33)
InChIKeyFEHRYUKBIZIKDX-UHFFFAOYSA-N
MW464.96 g/mol
LogP5.15
Rot. Bonds4

About 1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea

1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea (PubChem CID 162668074) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea
PubChem CID162668074
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea
SMILESCC(=O)n1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3)cccc21
InChIInChI=1S/C24H25ClN6O2/c1-15(32)30-21-10-6-9-20(19(21)14-27-30)28-23(33)26-13-18-12-22(24(2,3)4)29-31(18)17-8-5-7-16(25)11-17/h5-12,14H,13H2,1-4H3,(H2,26,28,33)
InChIKeyFEHRYUKBIZIKDX-UHFFFAOYSA-N
XLogP5.15
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.96
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea (CID 162668074) is 1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea is CC(=O)n1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3)cccc21.
What is the InChIKey of 1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea?
The InChIKey is FEHRYUKBIZIKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-15(32)30-21-10-6-9-20(19(21)14-27-30)28-23(33)26-13-18-12-22(24(2,3)4)29-31(18)17-8-5-7-16(25)11-17/h5-12,14H,13H2,1-4H3,(H2,26,28,33).
What are the key properties of 1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea?
1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea has a molecular weight of 464.96 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylindazol-4-yl)-3-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 162668074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).