3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid

C22H21N3O5S — CID 34427802

IUPAC3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C22H21N3O5S/c26-21(11-6-18-14-23-25(16-18)15-17-4-2-1-3-5-17)19-7-9-20(10-8-19)31(29,30)24-13-12-22(27)28/h1-11,14,16,24H,12-13,15H2,(H,27,28)/b11-6+
InChIKeyWGFMGZSZZNZFPA-IZZDOVSWSA-N
MW439.49 g/mol
LogP2.58
Rot. Bonds10

About 3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid

3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 34427802) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
PubChem CID34427802
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C22H21N3O5S/c26-21(11-6-18-14-23-25(16-18)15-17-4-2-1-3-5-17)19-7-9-20(10-8-19)31(29,30)24-13-12-22(27)28/h1-11,14,16,24H,12-13,15H2,(H,27,28)/b11-6+
InChIKeyWGFMGZSZZNZFPA-IZZDOVSWSA-N
XLogP2.58
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
CID 129407480
N-(1-benzylpyrazol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 55947329
3-[(1-benzylpyrazol-4-yl)amino]propanoic acid
CID 82539638
(E)-3-(1-benzylpyrazol-4-yl)prop-2-en-1-ol
CID 131238869
(E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one
CID 167940306
3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
CID 46632163
(E)-3-(1-benzylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 9072850
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-benzylpyrazol-4-yl)prop-2-en-1-one
CID 9089193
methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085094
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid
CID 71943614

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid (CID 34427802) is 3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid is O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of 3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is WGFMGZSZZNZFPA-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-21(11-6-18-14-23-25(16-18)15-17-4-2-1-3-5-17)19-7-9-20(10-8-19)31(29,30)24-13-12-22(27)28/h1-11,14,16,24H,12-13,15H2,(H,27,28)/b11-6+.
What are the key properties of 3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid?
3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 439.49 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 34427802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).