4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde

C16H15ClFN5O2 — CID 109278818

IUPAC4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cnc(Nc3ccc(F)c(Cl)c3)cn2)CC1
InChIInChI=1S/C16H15ClFN5O2/c17-12-7-11(1-2-13(12)18)21-15-9-19-14(8-20-15)16(25)23-5-3-22(10-24)4-6-23/h1-2,7-10H,3-6H2,(H,20,21)
InChIKeySMASYHDBOVXMDY-UHFFFAOYSA-N
MW363.78 g/mol
LogP1.93
Rot. Bonds4

About 4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde

4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109278818) has the molecular formula C16H15ClFN5O2 and a molecular weight of 363.78 g/mol. Its IUPAC name is 4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
PubChem CID109278818
Molecular FormulaC16H15ClFN5O2
Molecular Weight363.78 g/mol
Exact Mass363.09
IUPAC Name4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cnc(Nc3ccc(F)c(Cl)c3)cn2)CC1
InChIInChI=1S/C16H15ClFN5O2/c17-12-7-11(1-2-13(12)18)21-15-9-19-14(8-20-15)16(25)23-5-3-22(10-24)4-6-23/h1-2,7-10H,3-6H2,(H,20,21)
InChIKeySMASYHDBOVXMDY-UHFFFAOYSA-N
XLogP1.93
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2,6-difluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278873
4-[5-(4-acetylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278838
4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278795
4-[5-(3,4-dichloroanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109187042
1-[4-[5-(3,4-difluoroanilino)pyrazine-2-carbonyl]piperazin-1-yl]ethanone
CID 109279160
4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230809
[5-(3,4-difluoroanilino)pyrazin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109285538
5-(3-chloro-4-fluoroanilino)-N-cyclopropylpyrazine-2-carboxamide
CID 109271673
1-[4-[5-(3,5-dichloroanilino)pyrazine-2-carbonyl]piperazin-1-yl]ethanone
CID 109279150
azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone
CID 109289240
4-[4-(3-chloro-4-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208797
4-[5-(5-chloro-2-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186998

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde (CID 109278818) is 4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cnc(Nc3ccc(F)c(Cl)c3)cn2)CC1.
What is the InChIKey of 4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is SMASYHDBOVXMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O2/c17-12-7-11(1-2-13(12)18)21-15-9-19-14(8-20-15)16(25)23-5-3-22(10-24)4-6-23/h1-2,7-10H,3-6H2,(H,20,21).
What are the key properties of 4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde?
4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 363.78 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109278818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).