ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate

C12H18N2O2 — CID 83764574

IUPACethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(C)C)nn1C
InChIInChI=1S/C12H18N2O2/c1-5-16-12(15)7-6-10-8-11(9(2)3)13-14(10)4/h6-9H,5H2,1-4H3/b7-6+
InChIKeyNIXYJGDQFZXOMC-VOTSOKGWSA-N
MW222.29 g/mol
LogP2.12
Rot. Bonds4

About ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate

ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate (PubChem CID 83764574) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate
PubChem CID83764574
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(C)C)nn1C
InChIInChI=1S/C12H18N2O2/c1-5-16-12(15)7-6-10-8-11(9(2)3)13-14(10)4/h6-9H,5H2,1-4H3/b7-6+
InChIKeyNIXYJGDQFZXOMC-VOTSOKGWSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.12
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-methylpyrazol-3-yl)prop-2-enoate
CID 77230263
ethyl (E)-3-(5-formyl-1-methylpyrrol-2-yl)prop-2-enoate
CID 122163598
ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate
CID 11148447
ethyl 3-(1-methyltriazol-4-yl)prop-2-enoate
CID 123774652
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
ethyl 3-(6-chloroimidazo[1,2-b]pyridazin-3-yl)prop-2-enoate
CID 169480507
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-(3-propan-2-yl-2-propylphenyl)prop-2-enoate
CID 130371473
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
ethyl 3-(6-amino-2-pyridinyl)prop-2-enoate
CID 169480000
3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid
CID 67083970

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate (CID 83764574) is ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc(C(C)C)nn1C.
What is the InChIKey of ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate?
The InChIKey is NIXYJGDQFZXOMC-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-5-16-12(15)7-6-10-8-11(9(2)3)13-14(10)4/h6-9H,5H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate?
ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate has a molecular weight of 222.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate is sourced from PubChem (CID 83764574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).