1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea

C23H26N6O2 — CID 162663368

IUPAC1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2CNC(=O)Nc2cccc3[nH]ncc23)cc1
InChIInChI=1S/C23H26N6O2/c1-23(2,3)21-12-16(29(28-21)15-8-10-17(31-4)11-9-15)13-24-22(30)26-19-6-5-7-20-18(19)14-25-27-20/h5-12,14H,13H2,1-4H3,(H,25,27)(H2,24,26,30)
InChIKeySSLOCBZSJSUZGE-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.38
Rot. Bonds5

About 1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea

1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 162663368) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID162663368
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2CNC(=O)Nc2cccc3[nH]ncc23)cc1
InChIInChI=1S/C23H26N6O2/c1-23(2,3)21-12-16(29(28-21)15-8-10-17(31-4)11-9-15)13-24-22(30)26-19-6-5-7-20-18(19)14-25-27-20/h5-12,14H,13H2,1-4H3,(H,25,27)(H2,24,26,30)
InChIKeySSLOCBZSJSUZGE-UHFFFAOYSA-N
XLogP4.38
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 162660450
1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
CID 162661041
1-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 66644415
1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890522
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea
CID 141473151
1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate
CID 157484667
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[ethyl(naphthalen-1-ylcarbamoyl)amino]acetamide
CID 1067207
1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 66644366
1-(1H-indazol-4-yl)-3-[[2-phenoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 46890519
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890601
[3-tert-butyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-5-yl]methylcarbamic acid
CID 70816422
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea (CID 162663368) is 1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea is COc1ccc(-n2nc(C(C)(C)C)cc2CNC(=O)Nc2cccc3[nH]ncc23)cc1.
What is the InChIKey of 1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is SSLOCBZSJSUZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-23(2,3)21-12-16(29(28-21)15-8-10-17(31-4)11-9-15)13-24-22(30)26-19-6-5-7-20-18(19)14-25-27-20/h5-12,14H,13H2,1-4H3,(H,25,27)(H2,24,26,30).
What are the key properties of 1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 418.50 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 162663368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).