acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate

C9H12N2O2 — CID 164570952

IUPACacetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate
SMILESC#C.CCOC(=O)c1cc(C)[nH]n1
InChIInChI=1S/C7H10N2O2.C2H2/c1-3-11-7(10)6-4-5(2)8-9-6;1-2/h4H,3H2,1-2H3,(H,8,9);1-2H
InChIKeySULOVJXIWBCCEK-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.14
Rot. Bonds2

About acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate

acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 164570952) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameacetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate
PubChem CID164570952
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Nameacetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate
SMILESC#C.CCOC(=O)c1cc(C)[nH]n1
InChIInChI=1S/C7H10N2O2.C2H2/c1-3-11-7(10)6-4-5(2)8-9-6;1-2/h4H,3H2,1-2H3,(H,8,9);1-2H
InChIKeySULOVJXIWBCCEK-UHFFFAOYSA-N
XLogP1.14
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
CID 169144775
ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate
CID 54326047
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029
ethyl 5-trimethylsilyl-1H-pyrazole-3-carboxylate
CID 11975148
ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate
CID 71624416
ethyl 5-(phenylmethoxymethyl)-1H-pyrazole-3-carboxylate
CID 90326274
(2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate
CID 146084972
ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1H-pyrazole-3-carboxylate
CID 171800759
N-methoxy-5-methyl-1H-pyrazole-3-carboxamide
CID 126988470
methyl 5-ethyl-1H-pyrazole-3-carboxylate
CID 43428294
ethyl 5-[3-[2,2-dimethylpropyl(methyl)silylidene]propyl]-1H-pyrazole-3-carboxylate
CID 150892596
5-methyl-1H-pyrazole-3-carbonyl bromide
CID 167084964

Frequently Asked Questions

What is the IUPAC name of acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate (CID 164570952) is acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate is C#C.CCOC(=O)c1cc(C)[nH]n1.
What is the InChIKey of acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is SULOVJXIWBCCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C2H2/c1-3-11-7(10)6-4-5(2)8-9-6;1-2/h4H,3H2,1-2H3,(H,8,9);1-2H.
What are the key properties of acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate?
acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 164570952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).