4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile

C23H20N6 — CID 89082807

IUPAC4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccc(N)cc3)n[nH]2)c1
InChIInChI=1S/C23H20N6/c1-15-10-16(13-24)2-7-21(15)18-8-9-26-23(11-18)27-14-20-12-22(29-28-20)17-3-5-19(25)6-4-17/h2-12H,14,25H2,1H3,(H,26,27)(H,28,29)
InChIKeyIWLCLFJKTDLNMK-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.51
Rot. Bonds5

About 4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile

4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile (PubChem CID 89082807) has the molecular formula C23H20N6 and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
PubChem CID89082807
Molecular FormulaC23H20N6
Molecular Weight380.46 g/mol
Exact Mass380.17
IUPAC Name4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccc(N)cc3)n[nH]2)c1
InChIInChI=1S/C23H20N6/c1-15-10-16(13-24)2-7-21(15)18-8-9-26-23(11-18)27-14-20-12-22(29-28-20)17-3-5-19(25)6-4-17/h2-12H,14,25H2,1H3,(H,26,27)(H,28,29)
InChIKeyIWLCLFJKTDLNMK-UHFFFAOYSA-N
XLogP4.51
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[3-(1-hydroxypyridin-1-ium-4-yl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 143979739
4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 143979737
3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile
CID 136625785
4-[2-(2-iminopropylamino)-4-pyridinyl]-3-methylbenzonitrile
CID 91068852
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile
CID 68640722
4-(5-amino-3-pyridinyl)-3-methylbenzonitrile
CID 68614352
4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile
CID 121277703
2-(2-methylpropylamino)pyridine-4-carbonitrile
CID 24707878
N-[[3-(4-bromophenyl)-1H-pyrazol-5-yl]methyl]-2-methylpropan-2-amine
CID 62112031
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
2-[(2-amino-2-methylpropyl)amino]pyridine-4-carbonitrile
CID 115303626

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile (CID 89082807) is 4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccc(N)cc3)n[nH]2)c1.
What is the InChIKey of 4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The InChIKey is IWLCLFJKTDLNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6/c1-15-10-16(13-24)2-7-21(15)18-8-9-26-23(11-18)27-14-20-12-22(29-28-20)17-3-5-19(25)6-4-17/h2-12H,14,25H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile has a molecular weight of 380.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(4-aminophenyl)-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile is sourced from PubChem (CID 89082807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).