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

C12H18ClN3O2 — CID 43417959

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
SMILESCCC(CO)NC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClN3O2/c1-4-9(7-17)14-11(18)6-5-10-8(2)15-16(3)12(10)13/h5-6,9,17H,4,7H2,1-3H3,(H,14,18)/b6-5+
InChIKeyMEXLKSGBYPHBJW-AATRIKPKSA-N
MW271.75 g/mol
LogP1.28
Rot. Bonds5

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

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide (PubChem CID 43417959) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
PubChem CID43417959
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
SMILESCCC(CO)NC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClN3O2/c1-4-9(7-17)14-11(18)6-5-10-8(2)15-16(3)12(10)13/h5-6,9,17H,4,7H2,1-3H3,(H,14,18)/b6-5+
InChIKeyMEXLKSGBYPHBJW-AATRIKPKSA-N
XLogP1.28
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.28
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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Related Compounds

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041459
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886394
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886383
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43355405
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-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103798852
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612891
(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-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
CID 103890876
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide (CID 43417959) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide is CCC(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-hydroxybutan-2-yl)prop-2-enamide?
The InChIKey is MEXLKSGBYPHBJW-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-4-9(7-17)14-11(18)6-5-10-8(2)15-16(3)12(10)13/h5-6,9,17H,4,7H2,1-3H3,(H,14,18)/b6-5+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide has a molecular weight of 271.75 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide is sourced from PubChem (CID 43417959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).