(E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide

C13H14ClN3OS — CID 104619908

IUPAC(E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide
SMILESCC(C)c1cc(NC(=O)/C=C/c2ccc(Cl)s2)n[nH]1
InChIInChI=1S/C13H14ClN3OS/c1-8(2)10-7-12(17-16-10)15-13(18)6-4-9-3-5-11(14)19-9/h3-8H,1-2H3,(H2,15,16,17,18)/b6-4+
InChIKeyZCRGTEQNUFDODZ-GQCTYLIASA-N
MW295.80 g/mol
LogP3.90
Rot. Bonds4

About (E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide

(E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide (PubChem CID 104619908) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide
PubChem CID104619908
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide
SMILESCC(C)c1cc(NC(=O)/C=C/c2ccc(Cl)s2)n[nH]1
InChIInChI=1S/C13H14ClN3OS/c1-8(2)10-7-12(17-16-10)15-13(18)6-4-9-3-5-11(14)19-9/h3-8H,1-2H3,(H2,15,16,17,18)/b6-4+
InChIKeyZCRGTEQNUFDODZ-GQCTYLIASA-N
XLogP3.90
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.90
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-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide (CID 104619908) is (E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide is CC(C)c1cc(NC(=O)/C=C/c2ccc(Cl)s2)n[nH]1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide?
The InChIKey is ZCRGTEQNUFDODZ-GQCTYLIASA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-8(2)10-7-12(17-16-10)15-13(18)6-4-9-3-5-11(14)19-9/h3-8H,1-2H3,(H2,15,16,17,18)/b6-4+.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide?
(E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide has a molecular weight of 295.80 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 104619908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).