2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid

C26H26N4O4 — CID 58842920

IUPAC2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C26H26N4O4/c1-26(2,3)22-15-23(30(29-22)18-10-7-11-19(14-18)34-16-24(31)32)28-25(33)27-21-13-6-9-17-8-4-5-12-20(17)21/h4-15H,16H2,1-3H3,(H,31,32)(H2,27,28,33)
InChIKeyCSTYCWURLDZAHE-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.43
Rot. Bonds6

About 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid

2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid (PubChem CID 58842920) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid
PubChem CID58842920
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C26H26N4O4/c1-26(2,3)22-15-23(30(29-22)18-10-7-11-19(14-18)34-16-24(31)32)28-25(33)27-21-13-6-9-17-8-4-5-12-20(17)21/h4-15H,16H2,1-3H3,(H,31,32)(H2,27,28,33)
InChIKeyCSTYCWURLDZAHE-UHFFFAOYSA-N
XLogP5.43
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449824
2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid
CID 141095324
1-[1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58011122
1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 69338647
1-[3-tert-butyl-1-[4-(1-hydroxypropan-2-yl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 68894654
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
1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58851367
1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449843
5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-(cyanomethyl)-2-methylbenzamide
CID 52949301
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 7696915
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 46198207
1-[3-tert-butyl-1-[3-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 68585105

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid (CID 58842920) is 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid is CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(OCC(=O)O)c2)n1.
What is the InChIKey of 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid?
The InChIKey is CSTYCWURLDZAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-26(2,3)22-15-23(30(29-22)18-10-7-11-19(14-18)34-16-24(31)32)28-25(33)27-21-13-6-9-17-8-4-5-12-20(17)21/h4-15H,16H2,1-3H3,(H,31,32)(H2,27,28,33).
What are the key properties of 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid?
2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid has a molecular weight of 458.52 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 58842920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).