N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

C20H20ClN7O — CID 140756678

IUPACN-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3cc(Cl)c(C4CCNCC4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C20H20ClN7O/c1-22-19-10-25-20(11-24-19)26-18-9-16(27-28-18)14-7-15(21)13(8-17(14)29-2)12-3-5-23-6-4-12/h7-12,23H,3-6H2,2H3,(H2,25,26,27,28)
InChIKeyBXZGLAOOWXPOEB-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.29
Rot. Bonds5

About N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (PubChem CID 140756678) has the molecular formula C20H20ClN7O and a molecular weight of 409.88 g/mol. Its IUPAC name is N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.

Molecular Properties

Compound NameN-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
PubChem CID140756678
Molecular FormulaC20H20ClN7O
Molecular Weight409.88 g/mol
Exact Mass409.14
IUPAC NameN-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3cc(Cl)c(C4CCNCC4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C20H20ClN7O/c1-22-19-10-25-20(11-24-19)26-18-9-16(27-28-18)14-7-15(21)13(8-17(14)29-2)12-3-5-23-6-4-12/h7-12,23H,3-6H2,2H3,(H2,25,26,27,28)
InChIKeyBXZGLAOOWXPOEB-UHFFFAOYSA-N
XLogP4.29
TPSA92.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.29
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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Launch Full Analysis

Related Compounds

N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756671
N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756669
N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756722
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
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-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine
CID 141463301
4-(4-chloro-2-methoxy-5-methylphenyl)piperidine
CID 83392391
5-[[5-[4-[[(1-cyclopropyl-2-oxo-1-piperidin-4-ylethyl)amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294766
5-[[5-[2-methoxy-4-[[(1R)-3-(methylamino)cyclopentyl]amino]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 166726460
2,5-dimethoxy-4-piperidin-4-ylpyridine
CID 84687688

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The IUPAC name of N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (CID 140756678) is N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.
What is the SMILES notation for N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The canonical SMILES for N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is [C-]#[N+]c1cnc(Nc2cc(-c3cc(Cl)c(C4CCNCC4)cc3OC)[nH]n2)cn1.
What is the InChIKey of N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The InChIKey is BXZGLAOOWXPOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O/c1-22-19-10-25-20(11-24-19)26-18-9-16(27-28-18)14-7-15(21)13(8-17(14)29-2)12-3-5-23-6-4-12/h7-12,23H,3-6H2,2H3,(H2,25,26,27,28).
What are the key properties of N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine has a molecular weight of 409.88 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is sourced from PubChem (CID 140756678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).