2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde

C16H12F2N4O2 — CID 164719076

IUPAC2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde
SMILESCCn1cc(C(=O)c2cc(F)nn2-c2ccc(F)cc2C=O)cn1
InChIInChI=1S/C16H12F2N4O2/c1-2-21-8-11(7-19-21)16(24)14-6-15(18)20-22(14)13-4-3-12(17)5-10(13)9-23/h3-9H,2H2,1H3
InChIKeyBLWSPGHKFKYCJQ-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.41
Rot. Bonds5

About 2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde

2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde (PubChem CID 164719076) has the molecular formula C16H12F2N4O2 and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde
PubChem CID164719076
Molecular FormulaC16H12F2N4O2
Molecular Weight330.29 g/mol
Exact Mass330.09
IUPAC Name2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde
SMILESCCn1cc(C(=O)c2cc(F)nn2-c2ccc(F)cc2C=O)cn1
InChIInChI=1S/C16H12F2N4O2/c1-2-21-8-11(7-19-21)16(24)14-6-15(18)20-22(14)13-4-3-12(17)5-10(13)9-23/h3-9H,2H2,1H3
InChIKeyBLWSPGHKFKYCJQ-UHFFFAOYSA-N
XLogP2.41
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde?
The IUPAC name of 2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde (CID 164719076) is 2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde is CCn1cc(C(=O)c2cc(F)nn2-c2ccc(F)cc2C=O)cn1.
What is the InChIKey of 2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde?
The InChIKey is BLWSPGHKFKYCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O2/c1-2-21-8-11(7-19-21)16(24)14-6-15(18)20-22(14)13-4-3-12(17)5-10(13)9-23/h3-9H,2H2,1H3.
What are the key properties of 2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde?
2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde has a molecular weight of 330.29 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde is sourced from PubChem (CID 164719076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).