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

C15H24ClN3O2 — CID 103770574

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide
SMILESCCC(CC)C(O)CNC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C15H24ClN3O2/c1-5-11(6-2)13(20)9-17-14(21)8-7-12-10(3)18-19(4)15(12)16/h7-8,11,13,20H,5-6,9H2,1-4H3,(H,17,21)/b8-7+
InChIKeyGCTVTXZAKOTCHP-BQYQJAHWSA-N
MW313.83 g/mol
LogP2.31
Rot. Bonds7

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

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide (PubChem CID 103770574) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide
PubChem CID103770574
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide
SMILESCCC(CC)C(O)CNC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C15H24ClN3O2/c1-5-11(6-2)13(20)9-17-14(21)8-7-12-10(3)18-19(4)15(12)16/h7-8,11,13,20H,5-6,9H2,1-4H3,(H,17,21)/b8-7+
InChIKeyGCTVTXZAKOTCHP-BQYQJAHWSA-N
XLogP2.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.31
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-(2-ethylbutyl)prop-2-enamide
CID 115612891
(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)-N-(3-ethyl-2-hydroxypentyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103770651
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
CID 103890876
methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 103957878

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide (CID 103770574) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide is CCC(CC)C(O)CNC(=O)/C=C/c1c(C)nn(C)c1Cl.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide?
The InChIKey is GCTVTXZAKOTCHP-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-5-11(6-2)13(20)9-17-14(21)8-7-12-10(3)18-19(4)15(12)16/h7-8,11,13,20H,5-6,9H2,1-4H3,(H,17,21)/b8-7+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide has a molecular weight of 313.83 g/mol, XLogP of 2.31, 7 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-(3-ethyl-2-hydroxypentyl)prop-2-enamide is sourced from PubChem (CID 103770574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).