(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide

C12H19N3O2S — CID 103801130

IUPAC(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
SMILESCn1nccc1/C=C/C(=O)NCCSCCCO
InChIInChI=1S/C12H19N3O2S/c1-15-11(5-6-14-15)3-4-12(17)13-7-10-18-9-2-8-16/h3-6,16H,2,7-10H2,1H3,(H,13,17)/b4-3+
InChIKeyJVWJAWPKSHIDHN-ONEGZZNKSA-N
MW269.37 g/mol
LogP0.67
Rot. Bonds8

About (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide

(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide (PubChem CID 103801130) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
PubChem CID103801130
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
SMILESCn1nccc1/C=C/C(=O)NCCSCCCO
InChIInChI=1S/C12H19N3O2S/c1-15-11(5-6-14-15)3-4-12(17)13-7-10-18-9-2-8-16/h3-6,16H,2,7-10H2,1H3,(H,13,17)/b4-3+
InChIKeyJVWJAWPKSHIDHN-ONEGZZNKSA-N
XLogP0.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
CID 103755869
(E)-N-(3,3-difluoro-2-hydroxypropyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103770382
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 104862783
S-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
CID 87568310
S-[3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
CID 91148610
(2S)-2-acetylsulfanyl-3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
CID 141441123
(2E,4Z)-N-hydroxy-5-(1-methylpyrazol-3-yl)-5-methylsulfanylpenta-2,4-dienamide
CID 142857959
2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43353410
3-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
CID 43354728
2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid
CID 43358791
(E)-N-(2-hydroxyethyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 43417446
(E)-N-(3-hydroxypropyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 43417546

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide (CID 103801130) is (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide is Cn1nccc1/C=C/C(=O)NCCSCCCO.
What is the InChIKey of (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The InChIKey is JVWJAWPKSHIDHN-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-15-11(5-6-14-15)3-4-12(17)13-7-10-18-9-2-8-16/h3-6,16H,2,7-10H2,1H3,(H,13,17)/b4-3+.
What are the key properties of (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide?
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide has a molecular weight of 269.37 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 103801130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).