(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide

C13H16N4OS — CID 104619840

IUPAC(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2cc(C(C)C)[nH]n2)cs1
InChIInChI=1S/C13H16N4OS/c1-8(2)11-6-12(17-16-11)15-13(18)5-4-10-7-19-9(3)14-10/h4-8H,1-3H3,(H2,15,16,17,18)/b5-4+
InChIKeyCJUAZEFLLTWFAV-SNAWJCMRSA-N
MW276.37 g/mol
LogP2.95
Rot. Bonds4

About (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide (PubChem CID 104619840) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide
PubChem CID104619840
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2cc(C(C)C)[nH]n2)cs1
InChIInChI=1S/C13H16N4OS/c1-8(2)11-6-12(17-16-11)15-13(18)5-4-10-7-19-9(3)14-10/h4-8H,1-3H3,(H2,15,16,17,18)/b5-4+
InChIKeyCJUAZEFLLTWFAV-SNAWJCMRSA-N
XLogP2.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
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 (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide (CID 104619840) is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)Nc2cc(C(C)C)[nH]n2)cs1.
What is the InChIKey of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide?
The InChIKey is CJUAZEFLLTWFAV-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8(2)11-6-12(17-16-11)15-13(18)5-4-10-7-19-9(3)14-10/h4-8H,1-3H3,(H2,15,16,17,18)/b5-4+.
What are the key properties of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide?
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide has a molecular weight of 276.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 104619840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).