3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid

C23H24Cl2N4O3 — CID 18449885

IUPAC3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2c(Cl)cccc2Cl)n(-c2cccc(CCC(=O)O)c2)n1
InChIInChI=1S/C23H24Cl2N4O3/c1-23(2,3)18-13-19(26-22(32)27-21-16(24)8-5-9-17(21)25)29(28-18)15-7-4-6-14(12-15)10-11-20(30)31/h4-9,12-13H,10-11H2,1-3H3,(H,30,31)(H2,26,27,32)
InChIKeyHCYHPSNPYOZCBC-UHFFFAOYSA-N
MW475.38 g/mol
LogP6.14
Rot. Bonds6

About 3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid

3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid (PubChem CID 18449885) has the molecular formula C23H24Cl2N4O3 and a molecular weight of 475.38 g/mol. Its IUPAC name is 3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid
PubChem CID18449885
Molecular FormulaC23H24Cl2N4O3
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Name3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2c(Cl)cccc2Cl)n(-c2cccc(CCC(=O)O)c2)n1
InChIInChI=1S/C23H24Cl2N4O3/c1-23(2,3)18-13-19(26-22(32)27-21-16(24)8-5-9-17(21)25)29(28-18)15-7-4-6-14(12-15)10-11-20(30)31/h4-9,12-13H,10-11H2,1-3H3,(H,30,31)(H2,26,27,32)
InChIKeyHCYHPSNPYOZCBC-UHFFFAOYSA-N
XLogP6.14
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58851631
ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58842857
1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 11720684
1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 24968751
1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 69338647
1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea
CID 58851662
1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 18449847
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3-dichlorobenzamide
CID 46088066
1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449848
2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid
CID 58842920
N-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-2-(methylamino)acetamide
CID 119733627
5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid
CID 5227802

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid (CID 18449885) is 3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid is CC(C)(C)c1cc(NC(=O)Nc2c(Cl)cccc2Cl)n(-c2cccc(CCC(=O)O)c2)n1.
What is the InChIKey of 3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid?
The InChIKey is HCYHPSNPYOZCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O3/c1-23(2,3)18-13-19(26-22(32)27-21-16(24)8-5-9-17(21)25)29(28-18)15-7-4-6-14(12-15)10-11-20(30)31/h4-9,12-13H,10-11H2,1-3H3,(H,30,31)(H2,26,27,32).
What are the key properties of 3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid?
3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid has a molecular weight of 475.38 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 18449885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).