N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

C19H19FN8O — CID 140756722

IUPACN-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3c(F)cc(N4CCNCC4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C19H19FN8O/c1-21-17-10-24-18(11-23-17)25-16-9-14(26-27-16)19-13(20)7-12(8-15(19)29-2)28-5-3-22-4-6-28/h7-11,22H,3-6H2,2H3,(H2,24,25,26,27)
InChIKeyXERGYEIIPHBGCV-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.72
Rot. Bonds5

About N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (PubChem CID 140756722) has the molecular formula C19H19FN8O and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.

Molecular Properties

Compound NameN-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
PubChem CID140756722
Molecular FormulaC19H19FN8O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC NameN-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3c(F)cc(N4CCNCC4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C19H19FN8O/c1-21-17-10-24-18(11-23-17)25-16-9-14(26-27-16)19-13(20)7-12(8-15(19)29-2)28-5-3-22-4-6-28/h7-11,22H,3-6H2,2H3,(H2,24,25,26,27)
InChIKeyXERGYEIIPHBGCV-UHFFFAOYSA-N
XLogP2.72
TPSA95.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The IUPAC name of N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (CID 140756722) is N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.
What is the SMILES notation for N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The canonical SMILES for N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is [C-]#[N+]c1cnc(Nc2cc(-c3c(F)cc(N4CCNCC4)cc3OC)[nH]n2)cn1.
What is the InChIKey of N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The InChIKey is XERGYEIIPHBGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN8O/c1-21-17-10-24-18(11-23-17)25-16-9-14(26-27-16)19-13(20)7-12(8-15(19)29-2)28-5-3-22-4-6-28/h7-11,22H,3-6H2,2H3,(H2,24,25,26,27).
What are the key properties of N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine has a molecular weight of 394.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is sourced from PubChem (CID 140756722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).