3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide

C15H18ClN3O2S — CID 71985054

IUPAC3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1C=CC(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C15H18ClN3O2S/c1-10-12(14(16)19(3)18-10)4-5-13(20)17-9-15(2,21)11-6-7-22-8-11/h4-8,21H,9H2,1-3H3,(H,17,20)
InChIKeyUBRTVQKVUYNUJD-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.48
Rot. Bonds5

About 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide (PubChem CID 71985054) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide
PubChem CID71985054
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1C=CC(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C15H18ClN3O2S/c1-10-12(14(16)19(3)18-10)4-5-13(20)17-9-15(2,21)11-6-7-22-8-11/h4-8,21H,9H2,1-3H3,(H,17,20)
InChIKeyUBRTVQKVUYNUJD-UHFFFAOYSA-N
XLogP2.48
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
CID 95784614
(Z)-3-(2,6-difluorophenyl)-N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
CID 97359554
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide
CID 126803704
5-chloro-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methyl-3-propan-2-ylpyrazole-4-carboxamide
CID 111478348
(E)-3-(furan-2-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide
CID 75408131
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-thiophen-3-ylprop-2-enamide
CID 71867261
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 71867266
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide
CID 96567087
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-quinoxalin-2-ylprop-2-enamide
CID 71985060
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612891
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-quinolin-8-ylprop-2-enamide
CID 71985062
methyl 4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoate
CID 47136580

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide?
The IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide (CID 71985054) is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide.
What is the SMILES notation for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide?
The canonical SMILES for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide is Cc1nn(C)c(Cl)c1C=CC(=O)NCC(C)(O)c1ccsc1.
What is the InChIKey of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide?
The InChIKey is UBRTVQKVUYNUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-10-12(14(16)19(3)18-10)4-5-13(20)17-9-15(2,21)11-6-7-22-8-11/h4-8,21H,9H2,1-3H3,(H,17,20).
What are the key properties of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide?
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide has a molecular weight of 339.85 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide is sourced from PubChem (CID 71985054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).