1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde

C18H24FN5O — CID 170170465

IUPAC1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde
SMILESFc1cc(-c2cn[nH]c2)ccc1N1CCNCC1.O=CN1CCCC1
InChIInChI=1S/C13H15FN4.C5H9NO/c14-12-7-10(11-8-16-17-9-11)1-2-13(12)18-5-3-15-4-6-18;7-5-6-3-1-2-4-6/h1-2,7-9,15H,3-6H2,(H,16,17);5H,1-4H2
InChIKeyNBNBBFSIUCGFMA-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.86
Rot. Bonds3

About 1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde

1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde (PubChem CID 170170465) has the molecular formula C18H24FN5O and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde
PubChem CID170170465
Molecular FormulaC18H24FN5O
Molecular Weight345.42 g/mol
Exact Mass345.20
IUPAC Name1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde
SMILESFc1cc(-c2cn[nH]c2)ccc1N1CCNCC1.O=CN1CCCC1
InChIInChI=1S/C13H15FN4.C5H9NO/c14-12-7-10(11-8-16-17-9-11)1-2-13(12)18-5-3-15-4-6-18;7-5-6-3-1-2-4-6/h1-2,7-9,15H,3-6H2,(H,16,17);5H,1-4H2
InChIKeyNBNBBFSIUCGFMA-UHFFFAOYSA-N
XLogP1.86
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-4-(1,2,4-triazol-4-ylmethyl)piperidine
CID 176618516
1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-4-[2-(oxetan-3-yl)ethoxy]piperidine
CID 176618459
2-(3-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87765798
1-(2,4-difluorophenyl)piperazine;pyrrolidine
CID 143374840
1-(4-chloro-2-fluorophenyl)piperazine
CID 2783123
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-pyrazole-4-sulfonamide
CID 60933682
(3-fluoro-4-piperazin-1-ylphenyl)-methylsulfanium
CID 142440447
tert-butyl formate;3-fluoro-4-piperazin-1-ylphenol
CID 174458308
4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-pyrazol-5-amine
CID 117367818
2-(3-fluoro-4-piperazin-1-ylphenyl)oxazinane
CID 142959102
[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-piperazin-1-ylmethanone
CID 137464824
1-(2-fluoro-4-methylsulfinylphenyl)piperazine
CID 135346718

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde?
The IUPAC name of 1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde (CID 170170465) is 1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde?
The canonical SMILES for 1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde is Fc1cc(-c2cn[nH]c2)ccc1N1CCNCC1.O=CN1CCCC1.
What is the InChIKey of 1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde?
The InChIKey is NBNBBFSIUCGFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4.C5H9NO/c14-12-7-10(11-8-16-17-9-11)1-2-13(12)18-5-3-15-4-6-18;7-5-6-3-1-2-4-6/h1-2,7-9,15H,3-6H2,(H,16,17);5H,1-4H2.
What are the key properties of 1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde?
1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde has a molecular weight of 345.42 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]piperazine;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 170170465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).