tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate

C20H21N3O4S — CID 66646056

IUPACtert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C20H21N3O4S/c1-20(2,3)27-19(24)9-4-15-10-11-23(14-15)28(25,26)18-7-5-16(6-8-18)17-12-21-22-13-17/h4-14H,1-3H3,(H,21,22)
InChIKeyJOEMWKOBFQKMRH-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate

tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate (PubChem CID 66646056) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate
PubChem CID66646056
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nametert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C20H21N3O4S/c1-20(2,3)27-19(24)9-4-15-10-11-23(14-15)28(25,26)18-7-5-16(6-8-18)17-12-21-22-13-17/h4-14H,1-3H3,(H,21,22)
InChIKeyJOEMWKOBFQKMRH-UHFFFAOYSA-N
XLogP3.47
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate (CID 66646056) is tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate?
The InChIKey is JOEMWKOBFQKMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-20(2,3)27-19(24)9-4-15-10-11-23(14-15)28(25,26)18-7-5-16(6-8-18)17-12-21-22-13-17/h4-14H,1-3H3,(H,21,22).
What are the key properties of tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate?
tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate has a molecular weight of 399.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 66646056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).