(E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid

C10H7ClN2O2S — CID 19973531

IUPAC(E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn[nH]c1-c1ccc(Cl)s1
InChIInChI=1S/C10H7ClN2O2S/c11-8-3-2-7(16-8)10-6(5-12-13-10)1-4-9(14)15/h1-5H,(H,12,13)(H,14,15)/b4-1+
InChIKeyTYLUPNGRQCFVTE-DAFODLJHSA-N
MW254.70 g/mol
LogP2.89
Rot. Bonds3

About (E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid (PubChem CID 19973531) has the molecular formula C10H7ClN2O2S and a molecular weight of 254.70 g/mol. Its IUPAC name is (E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
PubChem CID19973531
Molecular FormulaC10H7ClN2O2S
Molecular Weight254.70 g/mol
Exact Mass253.99
IUPAC Name(E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn[nH]c1-c1ccc(Cl)s1
InChIInChI=1S/C10H7ClN2O2S/c11-8-3-2-7(16-8)10-6(5-12-13-10)1-4-9(14)15/h1-5H,(H,12,13)(H,14,15)/b4-1+
InChIKeyTYLUPNGRQCFVTE-DAFODLJHSA-N
XLogP2.89
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid (CID 19973531) is (E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1cn[nH]c1-c1ccc(Cl)s1.
What is the InChIKey of (E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is TYLUPNGRQCFVTE-DAFODLJHSA-N. The full InChI is InChI=1S/C10H7ClN2O2S/c11-8-3-2-7(16-8)10-6(5-12-13-10)1-4-9(14)15/h1-5H,(H,12,13)(H,14,15)/b4-1+.
What are the key properties of (E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 254.70 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 19973531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).