(E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid

C20H21N3O4S — CID 174520879

IUPAC(E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)Cc1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C20H21N3O4S/c1-20(2,9-7-19(24)25)11-15-8-10-23(14-15)28(26,27)18-5-3-16(4-6-18)17-12-21-22-13-17/h3-10,12-14H,11H2,1-2H3,(H,21,22)(H,24,25)/b9-7+
InChIKeyWIMILRLHSGCZDU-VQHVLOKHSA-N
MW399.47 g/mol
LogP3.32
Rot. Bonds7

About (E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid

(E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid (PubChem CID 174520879) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid
PubChem CID174520879
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)Cc1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C20H21N3O4S/c1-20(2,9-7-19(24)25)11-15-8-10-23(14-15)28(26,27)18-5-3-16(4-6-18)17-12-21-22-13-17/h3-10,12-14H,11H2,1-2H3,(H,21,22)(H,24,25)/b9-7+
InChIKeyWIMILRLHSGCZDU-VQHVLOKHSA-N
XLogP3.32
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid?
The IUPAC name of (E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid (CID 174520879) is (E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid.
What is the SMILES notation for (E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid?
The canonical SMILES for (E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid is CC(C)(/C=C/C(=O)O)Cc1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of (E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid?
The InChIKey is WIMILRLHSGCZDU-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-20(2,9-7-19(24)25)11-15-8-10-23(14-15)28(26,27)18-5-3-16(4-6-18)17-12-21-22-13-17/h3-10,12-14H,11H2,1-2H3,(H,21,22)(H,24,25)/b9-7+.
What are the key properties of (E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid?
(E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid has a molecular weight of 399.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-5-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]pent-2-enoic acid is sourced from PubChem (CID 174520879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).