2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid

C26H21N5O4 — CID 67406523

IUPAC2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid
SMILESCC(C(=O)O)(c1ccc(C(=O)Nc2nn(-c3ccccc3)cc2N)cc1)c1nc2ccccc2o1
InChIInChI=1S/C26H21N5O4/c1-26(25(33)34,24-28-20-9-5-6-10-21(20)35-24)17-13-11-16(12-14-17)23(32)29-22-19(27)15-31(30-22)18-7-3-2-4-8-18/h2-15H,27H2,1H3,(H,33,34)(H,29,30,32)
InChIKeyQOFDTKGFMLVKOT-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.24
Rot. Bonds6

About 2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid

2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid (PubChem CID 67406523) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid
PubChem CID67406523
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Name2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid
SMILESCC(C(=O)O)(c1ccc(C(=O)Nc2nn(-c3ccccc3)cc2N)cc1)c1nc2ccccc2o1
InChIInChI=1S/C26H21N5O4/c1-26(25(33)34,24-28-20-9-5-6-10-21(20)35-24)17-13-11-16(12-14-17)23(32)29-22-19(27)15-31(30-22)18-7-3-2-4-8-18/h2-15H,27H2,1H3,(H,33,34)(H,29,30,32)
InChIKeyQOFDTKGFMLVKOT-UHFFFAOYSA-N
XLogP4.24
TPSA136.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(aminomethyl)-N-(4-amino-1-phenylpyrazol-3-yl)benzamide
CID 16738872
N-(4-amino-1-phenylpyrazol-3-yl)-4-diethoxyphosphorylbenzamide
CID 25012332
N-(4-amino-1-phenylpyrazol-3-yl)-4-[(pyridin-4-ylamino)methyl]benzamide
CID 16739102
N-(4-amino-1-phenylpyrazol-3-yl)-4-[fluoro-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 24765493
4-[1-amino-2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-N-(4-amino-1-phenylpyrazol-3-yl)benzamide
CID 24753674
N-(4-amino-1-phenylpyrazol-3-yl)-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzamide
CID 58163694
[3-[(4-acetamidobenzoyl)amino]-1-phenylpyrazol-4-yl]carbamic acid
CID 69052738
4-[(carbamoylamino)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide
CID 56803343
[4-[[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]carbamoyl]phenyl]methylcarbamic acid
CID 71134013
N-(4-amino-1-phenylpyrazol-3-yl)formamide
CID 87950545
[4-[(4-amino-1-thiophen-3-ylpyrazol-3-yl)carbamoyl]phenyl]methylcarbamic acid
CID 71133855
[4-[[4-amino-1-(4-chlorophenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid
CID 67406525

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid?
The IUPAC name of 2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid (CID 67406523) is 2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid.
What is the SMILES notation for 2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid?
The canonical SMILES for 2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid is CC(C(=O)O)(c1ccc(C(=O)Nc2nn(-c3ccccc3)cc2N)cc1)c1nc2ccccc2o1.
What is the InChIKey of 2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid?
The InChIKey is QOFDTKGFMLVKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-26(25(33)34,24-28-20-9-5-6-10-21(20)35-24)17-13-11-16(12-14-17)23(32)29-22-19(27)15-31(30-22)18-7-3-2-4-8-18/h2-15H,27H2,1H3,(H,33,34)(H,29,30,32).
What are the key properties of 2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid?
2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid has a molecular weight of 467.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid is sourced from PubChem (CID 67406523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).