methyl (Z)-3-pyrazol-1-yloct-2-enoate

C12H18N2O2 — CID 177479814

IUPACmethyl (Z)-3-pyrazol-1-yloct-2-enoate
SMILESCCCCC/C(=C/C(=O)OC)n1cccn1
InChIInChI=1S/C12H18N2O2/c1-3-4-5-7-11(10-12(15)16-2)14-9-6-8-13-14/h6,8-10H,3-5,7H2,1-2H3/b11-10-
InChIKeyIHPYQOUJJYBNKJ-KHPPLWFESA-N
MW222.29 g/mol
LogP2.48
Rot. Bonds6

About methyl (Z)-3-pyrazol-1-yloct-2-enoate

methyl (Z)-3-pyrazol-1-yloct-2-enoate (PubChem CID 177479814) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl (Z)-3-pyrazol-1-yloct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-pyrazol-1-yloct-2-enoate
PubChem CID177479814
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl (Z)-3-pyrazol-1-yloct-2-enoate
SMILESCCCCC/C(=C/C(=O)OC)n1cccn1
InChIInChI=1S/C12H18N2O2/c1-3-4-5-7-11(10-12(15)16-2)14-9-6-8-13-14/h6,8-10H,3-5,7H2,1-2H3/b11-10-
InChIKeyIHPYQOUJJYBNKJ-KHPPLWFESA-N
XLogP2.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-methyloct-2-enoate
CID 14332772
N-pentylpyrazole-1-carboxamide
CID 134846837
methyl 3-hydroxyoct-2-enoate
CID 139933241
methyl (Z)-3-methoxyoct-2-enoate
CID 129407763
hexyl pyrazole-1-carboxylate
CID 134846736
methyl (Z)-3-iodooct-2-enoate
CID 6421671
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
(Z)-1-phenyl-2-pyrazol-1-yloct-1-en-3-one
CID 178068014
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
methyl 3-iodohept-2-enoate
CID 71346581
2-(butylamino)-1-pyrazol-1-ylpropan-1-one
CID 141299758
methyl (E)-3-[dimethyl(phenyl)silyl]hept-2-enoate
CID 134861981

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-pyrazol-1-yloct-2-enoate?
The IUPAC name of methyl (Z)-3-pyrazol-1-yloct-2-enoate (CID 177479814) is methyl (Z)-3-pyrazol-1-yloct-2-enoate.
What is the SMILES notation for methyl (Z)-3-pyrazol-1-yloct-2-enoate?
The canonical SMILES for methyl (Z)-3-pyrazol-1-yloct-2-enoate is CCCCC/C(=C/C(=O)OC)n1cccn1.
What is the InChIKey of methyl (Z)-3-pyrazol-1-yloct-2-enoate?
The InChIKey is IHPYQOUJJYBNKJ-KHPPLWFESA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-4-5-7-11(10-12(15)16-2)14-9-6-8-13-14/h6,8-10H,3-5,7H2,1-2H3/b11-10-.
What are the key properties of methyl (Z)-3-pyrazol-1-yloct-2-enoate?
methyl (Z)-3-pyrazol-1-yloct-2-enoate has a molecular weight of 222.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-pyrazol-1-yloct-2-enoate is sourced from PubChem (CID 177479814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).