3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C11H9ClN2O2S — CID 76918154

IUPAC3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1Cn1cc(Cl)cn1
InChIInChI=1S/C11H9ClN2O2S/c12-9-5-13-14(6-9)7-10-8(3-4-17-10)1-2-11(15)16/h1-6H,7H2,(H,15,16)
InChIKeyLGZZYZWQGMIQME-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.74
Rot. Bonds4

About 3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918154) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is 3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918154
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Name3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1Cn1cc(Cl)cn1
InChIInChI=1S/C11H9ClN2O2S/c12-9-5-13-14(6-9)7-10-8(3-4-17-10)1-2-11(15)16/h1-6H,7H2,(H,15,16)
InChIKeyLGZZYZWQGMIQME-UHFFFAOYSA-N
XLogP2.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918154) is 3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1Cn1cc(Cl)cn1.
What is the InChIKey of 3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is LGZZYZWQGMIQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-9-5-13-14(6-9)7-10-8(3-4-17-10)1-2-11(15)16/h1-6H,7H2,(H,15,16).
What are the key properties of 3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 268.73 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).