5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine

C22H20FN7O4 — CID 168945561

IUPAC5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine
SMILESCN.O=Cc1c(Nc2cnccn2)n[nH]c1-c1ccc([N+](=O)[O-])cc1OCc1ccc(F)cc1
InChIInChI=1S/C21H15FN6O4.CH5N/c22-14-3-1-13(2-4-14)12-32-18-9-15(28(30)31)5-6-16(18)20-17(11-29)21(27-26-20)25-19-10-23-7-8-24-19;1-2/h1-11H,12H2,(H2,24,25,26,27);2H2,1H3
InChIKeyHWBLVLUVKKZORW-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.62
Rot. Bonds8

About 5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine

5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine (PubChem CID 168945561) has the molecular formula C22H20FN7O4 and a molecular weight of 465.45 g/mol. Its IUPAC name is 5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine.

Molecular Properties

Compound Name5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine
PubChem CID168945561
Molecular FormulaC22H20FN7O4
Molecular Weight465.45 g/mol
Exact Mass465.16
IUPAC Name5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine
SMILESCN.O=Cc1c(Nc2cnccn2)n[nH]c1-c1ccc([N+](=O)[O-])cc1OCc1ccc(F)cc1
InChIInChI=1S/C21H15FN6O4.CH5N/c22-14-3-1-13(2-4-14)12-32-18-9-15(28(30)31)5-6-16(18)20-17(11-29)21(27-26-20)25-19-10-23-7-8-24-19;1-2/h1-11H,12H2,(H2,24,25,26,27);2H2,1H3
InChIKeyHWBLVLUVKKZORW-UHFFFAOYSA-N
XLogP3.62
TPSA161.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
CID 166904985
2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde
CID 102881298
[5-fluoro-2-[(4-nitrophenyl)methoxy]phenyl]methanamine
CID 107694802
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
4-[(4-fluorophenyl)methoxy]-6-nitroquinazoline
CID 72723169
N-methyl-1-[5-nitro-2-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 43472667
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
N-ethyl-5-[(2-fluoro-4-nitrophenoxy)methyl]pyridin-2-amine
CID 62195386
5-amino-2-[(4-nitrophenyl)methoxy]benzaldehyde
CID 89035759
[2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrophenyl]methanamine
CID 102880371
N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 47091112

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine?
The IUPAC name of 5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine (CID 168945561) is 5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine.
What is the SMILES notation for 5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine?
The canonical SMILES for 5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine is CN.O=Cc1c(Nc2cnccn2)n[nH]c1-c1ccc([N+](=O)[O-])cc1OCc1ccc(F)cc1.
What is the InChIKey of 5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine?
The InChIKey is HWBLVLUVKKZORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O4.CH5N/c22-14-3-1-13(2-4-14)12-32-18-9-15(28(30)31)5-6-16(18)20-17(11-29)21(27-26-20)25-19-10-23-7-8-24-19;1-2/h1-11H,12H2,(H2,24,25,26,27);2H2,1H3.
What are the key properties of 5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine?
5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine has a molecular weight of 465.45 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-fluorophenyl)methoxy]-4-nitrophenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carbaldehyde;methanamine is sourced from PubChem (CID 168945561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).