S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate

C15H15ClN2OS — CID 169458546

IUPACS-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C15H15ClN2OS/c1-11-14(9-6-10-20-12(2)19)15(16)18(17-11)13-7-4-3-5-8-13/h3-9H,10H2,1-2H3
InChIKeyHRJDPHQJQOMSEE-UHFFFAOYSA-N
MW306.82 g/mol
LogP4.13
Rot. Bonds4

About S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate

S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate (PubChem CID 169458546) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate
PubChem CID169458546
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC NameS-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C15H15ClN2OS/c1-11-14(9-6-10-20-12(2)19)15(16)18(17-11)13-7-4-3-5-8-13/h3-9H,10H2,1-2H3
InChIKeyHRJDPHQJQOMSEE-UHFFFAOYSA-N
XLogP4.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate
CID 169472951
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110001018
(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate
CID 78850276
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886383
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(cyclopropylmethyl)-N-ethylprop-2-enamide
CID 86939441
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583106
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 7334401
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 169454458

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate (CID 169458546) is S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate?
The InChIKey is HRJDPHQJQOMSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-11-14(9-6-10-20-12(2)19)15(16)18(17-11)13-7-4-3-5-8-13/h3-9H,10H2,1-2H3.
What are the key properties of S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate?
S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate has a molecular weight of 306.82 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).