ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate

C9H12N2O2 — CID 77230263

IUPACethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccnn1C
InChIInChI=1S/C9H12N2O2/c1-3-13-9(12)5-4-8-6-7-10-11(8)2/h4-7H,3H2,1-2H3/b5-4+
InChIKeyKLXDWOCNGSZFPU-SNAWJCMRSA-N
MW180.21 g/mol
LogP1.00
Rot. Bonds3

About ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate

ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate (PubChem CID 77230263) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
PubChem CID77230263
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Nameethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccnn1C
InChIInChI=1S/C9H12N2O2/c1-3-13-9(12)5-4-8-6-7-10-11(8)2/h4-7H,3H2,1-2H3/b5-4+
InChIKeyKLXDWOCNGSZFPU-SNAWJCMRSA-N
XLogP1.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[2-(4-fluorophenyl)pyrazol-3-yl]prop-2-enoate
CID 166320242
ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate
CID 76930231
ethyl 2-[cyclopropyl-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetate
CID 76903596
ethyl (E)-3-(5-formyl-1-methylpyrrol-2-yl)prop-2-enoate
CID 122163598
(E)-N-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79675864
ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate
CID 83764574
ethyl 2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole-4-carboxylate
CID 136542662
1-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]pyrazole
CID 166472401
ethyl 3-(1-methyltriazol-4-yl)prop-2-enoate
CID 123774652
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19582262
ethyl 3-(1-methyl-5-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 91001868
2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
CID 107434013

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate (CID 77230263) is ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate is CCOC(=O)/C=C/c1ccnn1C.
What is the InChIKey of ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate?
The InChIKey is KLXDWOCNGSZFPU-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-13-9(12)5-4-8-6-7-10-11(8)2/h4-7H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate?
ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate has a molecular weight of 180.21 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate is sourced from PubChem (CID 77230263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).