(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid

C12H18N2O3 — CID 122241003

IUPAC(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid
SMILESCC(C)(C)OCCn1cc(/C=C/C(=O)O)cn1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-7-6-14-9-10(8-13-14)4-5-11(15)16/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)/b5-4+
InChIKeyRUYYZXYOYMUAGN-SNAWJCMRSA-N
MW238.29 g/mol
LogP1.80
Rot. Bonds5

About (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid

(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 122241003) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid
PubChem CID122241003
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid
SMILESCC(C)(C)OCCn1cc(/C=C/C(=O)O)cn1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-7-6-14-9-10(8-13-14)4-5-11(15)16/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)/b5-4+
InChIKeyRUYYZXYOYMUAGN-SNAWJCMRSA-N
XLogP1.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid (CID 122241003) is (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid is CC(C)(C)OCCn1cc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is RUYYZXYOYMUAGN-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)17-7-6-14-9-10(8-13-14)4-5-11(15)16/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)/b5-4+.
What are the key properties of (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 122241003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).