but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole

C14H16N2O — CID 174488509

IUPACbut-1-yne;4-(3-methoxyphenyl)-1H-pyrazole
SMILESC#CCC.COc1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C10H10N2O.C4H6/c1-13-10-4-2-3-8(5-10)9-6-11-12-7-9;1-3-4-2/h2-7H,1H3,(H,11,12);1H,4H2,2H3
InChIKeyNEGCBKHKWTWLDD-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.11
Rot. Bonds2

About but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole

but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole (PubChem CID 174488509) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole.

Molecular Properties

Compound Namebut-1-yne;4-(3-methoxyphenyl)-1H-pyrazole
PubChem CID174488509
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Namebut-1-yne;4-(3-methoxyphenyl)-1H-pyrazole
SMILESC#CCC.COc1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C10H10N2O.C4H6/c1-13-10-4-2-3-8(5-10)9-6-11-12-7-9;1-3-4-2/h2-7H,1H3,(H,11,12);1H,4H2,2H3
InChIKeyNEGCBKHKWTWLDD-UHFFFAOYSA-N
XLogP3.11
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole?
The IUPAC name of but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole (CID 174488509) is but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole.
What is the SMILES notation for but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole?
The canonical SMILES for but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole is C#CCC.COc1cccc(-c2cn[nH]c2)c1.
What is the InChIKey of but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole?
The InChIKey is NEGCBKHKWTWLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C4H6/c1-13-10-4-2-3-8(5-10)9-6-11-12-7-9;1-3-4-2/h2-7H,1H3,(H,11,12);1H,4H2,2H3.
What are the key properties of but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole?
but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole has a molecular weight of 228.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole is sourced from PubChem (CID 174488509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).