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

C14H22ClN3O — CID 115612891

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
SMILESCCC(CC)CNC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C14H22ClN3O/c1-5-11(6-2)9-16-13(19)8-7-12-10(3)17-18(4)14(12)15/h7-8,11H,5-6,9H2,1-4H3,(H,16,19)/b8-7+
InChIKeyAUOOOKXGSNTREQ-BQYQJAHWSA-N
MW283.80 g/mol
LogP2.95
Rot. Bonds6

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

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide (PubChem CID 115612891) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
PubChem CID115612891
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
SMILESCCC(CC)CNC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C14H22ClN3O/c1-5-11(6-2)9-16-13(19)8-7-12-10(3)17-18(4)14(12)15/h7-8,11H,5-6,9H2,1-4H3,(H,16,19)/b8-7+
InChIKeyAUOOOKXGSNTREQ-BQYQJAHWSA-N
XLogP2.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-ethyl-2-hydroxypentyl)prop-2-enamide
CID 103770574
(2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid
CID 129407534
4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81064487
(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
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-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643482
methyl 4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoate
CID 47136580
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-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
CID 103890876
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]prop-2-enamide
CID 134036476
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103798852

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide (CID 115612891) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide is CCC(CC)CNC(=O)/C=C/c1c(C)nn(C)c1Cl.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide?
The InChIKey is AUOOOKXGSNTREQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-5-11(6-2)9-16-13(19)8-7-12-10(3)17-18(4)14(12)15/h7-8,11H,5-6,9H2,1-4H3,(H,16,19)/b8-7+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide has a molecular weight of 283.80 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide is sourced from PubChem (CID 115612891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).