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

C27H28N4O3 — CID 141095324

IUPAC2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C27H28N4O3/c1-17(25(32)33)19-11-7-12-20(15-19)31-24(16-23(30-31)27(2,3)4)29-26(34)28-22-14-8-10-18-9-5-6-13-21(18)22/h5-17H,1-4H3,(H,32,33)(H2,28,29,34)
InChIKeyNYDCMPAJIMDYCJ-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.16
Rot. Bonds5

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

2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid (PubChem CID 141095324) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid
PubChem CID141095324
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C27H28N4O3/c1-17(25(32)33)19-11-7-12-20(15-19)31-24(16-23(30-31)27(2,3)4)29-26(34)28-22-14-8-10-18-9-5-6-13-21(18)22/h5-17H,1-4H3,(H,32,33)(H2,28,29,34)
InChIKeyNYDCMPAJIMDYCJ-UHFFFAOYSA-N
XLogP6.16
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 69338647
2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid
CID 58842920
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-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449848
5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-(cyanomethyl)-2-methylbenzamide
CID 52949301
1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449843
1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449824
1-[1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58011122
5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 52949261
1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58851706
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823740

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid (CID 141095324) is 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid is CC(C(=O)O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1.
What is the InChIKey of 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid?
The InChIKey is NYDCMPAJIMDYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17(25(32)33)19-11-7-12-20(15-19)31-24(16-23(30-31)27(2,3)4)29-26(34)28-22-14-8-10-18-9-5-6-13-21(18)22/h5-17H,1-4H3,(H,32,33)(H2,28,29,34).
What are the key properties of 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid?
2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid has a molecular weight of 456.55 g/mol, XLogP of 6.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 141095324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).