ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate

C11H15N3O2 — CID 135732763

IUPACethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnn2c1NCCC2
InChIInChI=1S/C11H15N3O2/c1-2-16-10(15)5-4-9-8-13-14-7-3-6-12-11(9)14/h4-5,8,12H,2-3,6-7H2,1H3/b5-4+
InChIKeyPGMSIPPHUYHSEA-SNAWJCMRSA-N
MW221.26 g/mol
LogP1.27
Rot. Bonds3

About ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate

ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate (PubChem CID 135732763) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate
PubChem CID135732763
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Nameethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnn2c1NCCC2
InChIInChI=1S/C11H15N3O2/c1-2-16-10(15)5-4-9-8-13-14-7-3-6-12-11(9)14/h4-5,8,12H,2-3,6-7H2,1H3/b5-4+
InChIKeyPGMSIPPHUYHSEA-SNAWJCMRSA-N
XLogP1.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 142538397
ethyl (E)-3-pyrazolo[1,5-a]pyridin-3-ylprop-2-enoate
CID 165477367
ethyl 3-(1-methyl-5-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 91001868
ethyl (E)-3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate
CID 141319024
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007
ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 77230263
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
CID 142796744
phenyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 135671358
3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 169480663
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethyl 3-(1H-pyrazol-4-yl)prop-2-enoate
CID 123975493

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate (CID 135732763) is ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate is CCOC(=O)/C=C/c1cnn2c1NCCC2.
What is the InChIKey of ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate?
The InChIKey is PGMSIPPHUYHSEA-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-2-16-10(15)5-4-9-8-13-14-7-3-6-12-11(9)14/h4-5,8,12H,2-3,6-7H2,1H3/b5-4+.
What are the key properties of ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate?
ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate has a molecular weight of 221.26 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate is sourced from PubChem (CID 135732763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).