N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

C23H21N7O — CID 140756669

IUPACN-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3ccc(CNCc4ccccc4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C23H21N7O/c1-24-22-14-27-23(15-26-22)28-21-11-19(29-30-21)18-9-8-17(10-20(18)31-2)13-25-12-16-6-4-3-5-7-16/h3-11,14-15,25H,12-13H2,2H3,(H2,27,28,29,30)
InChIKeyMHSLFAUEKTWPCJ-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.46
Rot. Bonds8

About N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (PubChem CID 140756669) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.

Molecular Properties

Compound NameN-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
PubChem CID140756669
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC NameN-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3ccc(CNCc4ccccc4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C23H21N7O/c1-24-22-14-27-23(15-26-22)28-21-11-19(29-30-21)18-9-8-17(10-20(18)31-2)13-25-12-16-6-4-3-5-7-16/h3-11,14-15,25H,12-13H2,2H3,(H2,27,28,29,30)
InChIKeyMHSLFAUEKTWPCJ-UHFFFAOYSA-N
XLogP4.46
TPSA92.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The IUPAC name of N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (CID 140756669) is N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.
What is the SMILES notation for N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The canonical SMILES for N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is [C-]#[N+]c1cnc(Nc2cc(-c3ccc(CNCc4ccccc4)cc3OC)[nH]n2)cn1.
What is the InChIKey of N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The InChIKey is MHSLFAUEKTWPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-24-22-14-27-23(15-26-22)28-21-11-19(29-30-21)18-9-8-17(10-20(18)31-2)13-25-12-16-6-4-3-5-7-16/h3-11,14-15,25H,12-13H2,2H3,(H2,27,28,29,30).
What are the key properties of N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine has a molecular weight of 411.47 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is sourced from PubChem (CID 140756669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).