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

C22H23FN6O — CID 162660450

IUPAC1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H23FN6O/c1-22(2,3)20-11-16(29(28-20)15-9-7-14(23)8-10-15)12-24-21(30)26-18-5-4-6-19-17(18)13-25-27-19/h4-11,13H,12H2,1-3H3,(H,25,27)(H2,24,26,30)
InChIKeyIQGSOJXFCBPGNC-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.51
Rot. Bonds4

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

1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 162660450) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID162660450
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H23FN6O/c1-22(2,3)20-11-16(29(28-20)15-9-7-14(23)8-10-15)12-24-21(30)26-18-5-4-6-19-17(18)13-25-27-19/h4-11,13H,12H2,1-3H3,(H,25,27)(H2,24,26,30)
InChIKeyIQGSOJXFCBPGNC-UHFFFAOYSA-N
XLogP4.51
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 162663368
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-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 66644366
1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890522
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890601
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
CID 164622697
1-[[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea
CID 70816600
1-[(3-fluoro-4-piperidin-1-ylphenyl)methyl]-3-(1H-indazol-4-yl)urea
CID 11383021
4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid
CID 122075911
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea
CID 141473151

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea (CID 162660450) is 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea is CC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is IQGSOJXFCBPGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-22(2,3)20-11-16(29(28-20)15-9-7-14(23)8-10-15)12-24-21(30)26-18-5-4-6-19-17(18)13-25-27-19/h4-11,13H,12H2,1-3H3,(H,25,27)(H2,24,26,30).
What are the key properties of 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 406.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 162660450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).