(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide

C13H20ClN3O3 — CID 103890876

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
SMILESCCC(CO)(CO)NC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C13H20ClN3O3/c1-4-13(7-18,8-19)15-11(20)6-5-10-9(2)16-17(3)12(10)14/h5-6,18-19H,4,7-8H2,1-3H3,(H,15,20)/b6-5+
InChIKeyMXRGVGWXEFTLIH-AATRIKPKSA-N
MW301.77 g/mol
LogP0.64
Rot. Bonds6

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide (PubChem CID 103890876) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
PubChem CID103890876
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
SMILESCCC(CO)(CO)NC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C13H20ClN3O3/c1-4-13(7-18,8-19)15-11(20)6-5-10-9(2)16-17(3)12(10)14/h5-6,18-19H,4,7-8H2,1-3H3,(H,15,20)/b6-5+
InChIKeyMXRGVGWXEFTLIH-AATRIKPKSA-N
XLogP0.64
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612891
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43355405
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77021928
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide
CID 103770574
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643482
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 103751417
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103798440
(2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid
CID 129407534
3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
CID 76945960
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 103945930

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide (CID 103890876) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide is CCC(CO)(CO)NC(=O)/C=C/c1c(C)nn(C)c1Cl.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
The InChIKey is MXRGVGWXEFTLIH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20ClN3O3/c1-4-13(7-18,8-19)15-11(20)6-5-10-9(2)16-17(3)12(10)14/h5-6,18-19H,4,7-8H2,1-3H3,(H,15,20)/b6-5+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide has a molecular weight of 301.77 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 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-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide is sourced from PubChem (CID 103890876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).