(E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid

C12H16N2O3 — CID 122240734

IUPAC(E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnn(CC2CCCOC2)c1
InChIInChI=1S/C12H16N2O3/c15-12(16)4-3-10-6-13-14(7-10)8-11-2-1-5-17-9-11/h3-4,6-7,11H,1-2,5,8-9H2,(H,15,16)/b4-3+
InChIKeyRJZGWEMPNBLESL-ONEGZZNKSA-N
MW236.27 g/mol
LogP1.41
Rot. Bonds4

About (E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 122240734) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID122240734
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnn(CC2CCCOC2)c1
InChIInChI=1S/C12H16N2O3/c15-12(16)4-3-10-6-13-14(7-10)8-11-2-1-5-17-9-11/h3-4,6-7,11H,1-2,5,8-9H2,(H,15,16)/b4-3+
InChIKeyRJZGWEMPNBLESL-ONEGZZNKSA-N
XLogP1.41
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.41
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-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid (CID 122240734) is (E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnn(CC2CCCOC2)c1.
What is the InChIKey of (E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is RJZGWEMPNBLESL-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-12(16)4-3-10-6-13-14(7-10)8-11-2-1-5-17-9-11/h3-4,6-7,11H,1-2,5,8-9H2,(H,15,16)/b4-3+.
What are the key properties of (E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(oxan-3-ylmethyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 122240734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).