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

C27H34N6O — CID 162654873

IUPAC1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(C(C)(C)C)cc3)cccc21
InChIInChI=1S/C27H34N6O/c1-26(2,3)18-11-13-19(14-12-18)33-20(15-24(31-33)27(4,5)6)16-28-25(34)30-22-9-8-10-23-21(22)17-29-32(23)7/h8-15,17H,16H2,1-7H3,(H2,28,30,34)
InChIKeyOBQJXDFUIIBWHC-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.68
Rot. Bonds4

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

1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 162654873) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
PubChem CID162654873
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(C(C)(C)C)cc3)cccc21
InChIInChI=1S/C27H34N6O/c1-26(2,3)18-11-13-19(14-12-18)33-20(15-24(31-33)27(4,5)6)16-28-25(34)30-22-9-8-10-23-21(22)17-29-32(23)7/h8-15,17H,16H2,1-7H3,(H2,28,30,34)
InChIKeyOBQJXDFUIIBWHC-UHFFFAOYSA-N
XLogP5.68
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Abt-116
CID 46890602
1-(1H-indazol-4-yl)-3-[(1S,3S)-3-phenylcyclopentyl]urea
CID 66551085
1-(1H-indazol-4-yl)-3-[(1S,3R)-3-phenylcyclopentyl]urea
CID 66551282
1-[(4-fluorophenyl)methyl]-3-(1-methyl-1H-indazol-4-yl)urea
CID 22337693
1,3-diethyl-5-[1-(3-methylphenyl)-1H-pyrazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647075
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-({4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl}methyl)-3-1H-indazol-4-ylurea
CID 16747868
1-({4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]phenyl}methyl)-3-1H-indazol-4-ylurea
CID 16748250
1-[(1-ethyl-2,3-dihydro-1H-indol-5-yl)methyl]-3-1H-indazol-4-ylurea
CID 16749466
1-[(1-ethyl-2,3-dihydro-1H-indol-5-yl)methyl]-3-(1-methyl-1H-indazol-4-yl)urea
CID 16749467
3-1H-indazol-4-yl-1-[(9-methyl-9H-carbazol-3-yl)methyl]urea
CID 16749565
1-({4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-3-methylphenyl}methyl)-3-1H-indazol-4-ylurea
CID 16749566

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (CID 162654873) is 1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(C(C)(C)C)cc3)cccc21.
What is the InChIKey of 1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is OBQJXDFUIIBWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-26(2,3)18-11-13-19(14-12-18)33-20(15-24(31-33)27(4,5)6)16-28-25(34)30-22-9-8-10-23-21(22)17-29-32(23)7/h8-15,17H,16H2,1-7H3,(H2,28,30,34).
What are the key properties of 1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
1-[[3-tert-butyl-1-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 458.61 g/mol, XLogP of 5.68, 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-(4-tert-butylphenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 162654873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).