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

C7H6F2N2O2 — CID 122241047

IUPAC(E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnn(C(F)F)c1
InChIInChI=1S/C7H6F2N2O2/c8-7(9)11-4-5(3-10-11)1-2-6(12)13/h1-4,7H,(H,12,13)/b2-1+
InChIKeyMHISRLVMQCJUSO-OWOJBTEDSA-N
MW188.13 g/mol
LogP1.38
Rot. Bonds3

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

(E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 122241047) has the molecular formula C7H6F2N2O2 and a molecular weight of 188.13 g/mol. Its IUPAC name is (E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID122241047
Molecular FormulaC7H6F2N2O2
Molecular Weight188.13 g/mol
Exact Mass188.04
IUPAC Name(E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnn(C(F)F)c1
InChIInChI=1S/C7H6F2N2O2/c8-7(9)11-4-5(3-10-11)1-2-6(12)13/h1-4,7H,(H,12,13)/b2-1+
InChIKeyMHISRLVMQCJUSO-OWOJBTEDSA-N
XLogP1.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid (CID 122241047) is (E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnn(C(F)F)c1.
What is the InChIKey of (E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is MHISRLVMQCJUSO-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H6F2N2O2/c8-7(9)11-4-5(3-10-11)1-2-6(12)13/h1-4,7H,(H,12,13)/b2-1+.
What are the key properties of (E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 188.13 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(difluoromethyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 122241047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).