(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide

C13H20ClN3O2S — CID 103798852

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
SMILESCSC(CO)C(C)NC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C13H20ClN3O2S/c1-8-10(13(14)17(3)16-8)5-6-12(19)15-9(2)11(7-18)20-4/h5-6,9,11,18H,7H2,1-4H3,(H,15,19)/b6-5+
InChIKeyPMQYFXREQIBXGF-AATRIKPKSA-N
MW317.84 g/mol
LogP1.62
Rot. Bonds6

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide (PubChem CID 103798852) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
PubChem CID103798852
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
SMILESCSC(CO)C(C)NC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C13H20ClN3O2S/c1-8-10(13(14)17(3)16-8)5-6-12(19)15-9(2)11(7-18)20-4/h5-6,9,11,18H,7H2,1-4H3,(H,15,19)/b6-5+
InChIKeyPMQYFXREQIBXGF-AATRIKPKSA-N
XLogP1.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43355405
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43417959
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041459
4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81064487
(2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid
CID 129407534
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612891
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 103798865
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
CID 103890876
N-(1,3-dihydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77064785
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide
CID 103770574
(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 78972942

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide (CID 103798852) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide is CSC(CO)C(C)NC(=O)/C=C/c1c(C)nn(C)c1Cl.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The InChIKey is PMQYFXREQIBXGF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-8-10(13(14)17(3)16-8)5-6-12(19)15-9(2)11(7-18)20-4/h5-6,9,11,18H,7H2,1-4H3,(H,15,19)/b6-5+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide has a molecular weight of 317.84 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 103798852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).