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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Related Compounds

N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756683
N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756708
N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane
CID 159678727
5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine
CID 140756679
1-(3,4-difluoro-5-methoxyphenyl)piperazine;ethane
CID 145414301
N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756671
1-(3,4,5-trimethoxyphenyl)piperazine;hydrobromide
CID 12899422
5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine
CID 158691392
1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
5-(2-fluoro-6-methoxyphenyl)-N-pyrrolidin-3-yl-1H-pyrazol-3-amine
CID 114698005
5-fluoro-4-methoxy-2-piperazin-1-ylaniline
CID 63597500
N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine
CID 71479090

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).