ethyl prop-2-ynoate;5-phenyl-1H-pyrazole

C14H14N2O2 — CID 159627857

IUPACethyl prop-2-ynoate;5-phenyl-1H-pyrazole
SMILESC#CC(=O)OCC.c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C9H8N2.C5H6O2/c1-2-4-8(5-3-1)9-6-7-10-11-9;1-3-5(6)7-4-2/h1-7H,(H,10,11);1H,4H2,2H3
InChIKeyMOSRSXNCOFMIOZ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.26
Rot. Bonds2

About ethyl prop-2-ynoate;5-phenyl-1H-pyrazole

ethyl prop-2-ynoate;5-phenyl-1H-pyrazole (PubChem CID 159627857) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is ethyl prop-2-ynoate;5-phenyl-1H-pyrazole.

Molecular Properties

Compound Nameethyl prop-2-ynoate;5-phenyl-1H-pyrazole
PubChem CID159627857
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Nameethyl prop-2-ynoate;5-phenyl-1H-pyrazole
SMILESC#CC(=O)OCC.c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C9H8N2.C5H6O2/c1-2-4-8(5-3-1)9-6-7-10-11-9;1-3-5(6)7-4-2/h1-7H,(H,10,11);1H,4H2,2H3
InChIKeyMOSRSXNCOFMIOZ-UHFFFAOYSA-N
XLogP2.26
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl prop-2-ynoate;propanoic acid
CID 175189820
ethyl 2-[3-(1H-pyrazol-5-yl)phenyl]pyridine-3-carboxylate
CID 31018317
N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-ynamide
CID 61284929
ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate
CID 118479880
1-phenyl-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 60969581
2-phenyl-N-[3-(1H-pyrazol-5-yl)phenyl]butanamide
CID 43073756
5-[4-(2-phenylethynyl)phenyl]-1H-pyrazole
CID 2822641
(2-methylphenyl)methyl prop-2-ynoate
CID 175312012
ethyl 2-[1-[4-(1H-pyrazol-5-yl)benzoyl]piperidin-2-yl]acetate
CID 56901719
ethyl 4-[(5-phenyl-1H-imidazol-2-yl)amino]butanoate
CID 139230574
4-[4-(1H-pyrazol-5-yl)phenyl]benzamide
CID 56703692
2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid
CID 141111696

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-ynoate;5-phenyl-1H-pyrazole?
The IUPAC name of ethyl prop-2-ynoate;5-phenyl-1H-pyrazole (CID 159627857) is ethyl prop-2-ynoate;5-phenyl-1H-pyrazole.
What is the SMILES notation for ethyl prop-2-ynoate;5-phenyl-1H-pyrazole?
The canonical SMILES for ethyl prop-2-ynoate;5-phenyl-1H-pyrazole is C#CC(=O)OCC.c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of ethyl prop-2-ynoate;5-phenyl-1H-pyrazole?
The InChIKey is MOSRSXNCOFMIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C5H6O2/c1-2-4-8(5-3-1)9-6-7-10-11-9;1-3-5(6)7-4-2/h1-7H,(H,10,11);1H,4H2,2H3.
What are the key properties of ethyl prop-2-ynoate;5-phenyl-1H-pyrazole?
ethyl prop-2-ynoate;5-phenyl-1H-pyrazole has a molecular weight of 242.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-ynoate;5-phenyl-1H-pyrazole is sourced from PubChem (CID 159627857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).