methyl 4-(1H-pyrazol-4-yl)but-3-enoate

C8H10N2O2 — CID 170500267

IUPACmethyl 4-(1H-pyrazol-4-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1cn[nH]c1
InChIInChI=1S/C8H10N2O2/c1-12-8(11)4-2-3-7-5-9-10-6-7/h2-3,5-6H,4H2,1H3,(H,9,10)
InChIKeyTWQDWKFKRGRVAW-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.99
Rot. Bonds3

About methyl 4-(1H-pyrazol-4-yl)but-3-enoate

methyl 4-(1H-pyrazol-4-yl)but-3-enoate (PubChem CID 170500267) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl 4-(1H-pyrazol-4-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(1H-pyrazol-4-yl)but-3-enoate
PubChem CID170500267
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Namemethyl 4-(1H-pyrazol-4-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1cn[nH]c1
InChIInChI=1S/C8H10N2O2/c1-12-8(11)4-2-3-7-5-9-10-6-7/h2-3,5-6H,4H2,1H3,(H,9,10)
InChIKeyTWQDWKFKRGRVAW-UHFFFAOYSA-N
XLogP0.99
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-methylpyrimidin-5-yl)but-3-enoate
CID 170500325
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
methyl 4-(5-amino-6-methyl-3-pyridinyl)but-3-enoate
CID 170500531
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
methyl 4-(5-hydroxy-6-oxo-1H-pyridin-3-yl)but-3-enoate
CID 170500633
methyl 4-(3,4,5-trichlorophenyl)but-3-enoate
CID 170500693
2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170501228
ethyl 3-(1H-pyrazol-4-yl)prop-2-enoate
CID 123975493
methyl 4-(5-methyl-2-pyridinyl)but-3-enoate
CID 170500370
methyl 4-(3-fluoro-5-methylphenyl)but-3-enoate
CID 170500418
methyl 4-(3-fluoro-5-hydroxyphenyl)but-3-enoate
CID 170500473
methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate
CID 170500293

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1H-pyrazol-4-yl)but-3-enoate?
The IUPAC name of methyl 4-(1H-pyrazol-4-yl)but-3-enoate (CID 170500267) is methyl 4-(1H-pyrazol-4-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(1H-pyrazol-4-yl)but-3-enoate?
The canonical SMILES for methyl 4-(1H-pyrazol-4-yl)but-3-enoate is COC(=O)CC=Cc1cn[nH]c1.
What is the InChIKey of methyl 4-(1H-pyrazol-4-yl)but-3-enoate?
The InChIKey is TWQDWKFKRGRVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-12-8(11)4-2-3-7-5-9-10-6-7/h2-3,5-6H,4H2,1H3,(H,9,10).
What are the key properties of methyl 4-(1H-pyrazol-4-yl)but-3-enoate?
methyl 4-(1H-pyrazol-4-yl)but-3-enoate has a molecular weight of 166.18 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1H-pyrazol-4-yl)but-3-enoate is sourced from PubChem (CID 170500267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).