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

C25H24N6S — CID 143979737

IUPAC4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccc(SN(C)C)cc3)n[nH]2)c1
InChIInChI=1S/C25H24N6S/c1-17-12-18(15-26)4-9-23(17)20-10-11-27-25(13-20)28-16-21-14-24(30-29-21)19-5-7-22(8-6-19)32-31(2)3/h4-14H,16H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXQBXILUPQLDHAE-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.50
Rot. Bonds7

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

4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile (PubChem CID 143979737) has the molecular formula C25H24N6S and a molecular weight of 440.58 g/mol. Its IUPAC name is 4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
PubChem CID143979737
Molecular FormulaC25H24N6S
Molecular Weight440.58 g/mol
Exact Mass440.18
IUPAC Name4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccc(SN(C)C)cc3)n[nH]2)c1
InChIInChI=1S/C25H24N6S/c1-17-12-18(15-26)4-9-23(17)20-10-11-27-25(13-20)28-16-21-14-24(30-29-21)19-5-7-22(8-6-19)32-31(2)3/h4-14H,16H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXQBXILUPQLDHAE-UHFFFAOYSA-N
XLogP5.50
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile (CID 143979737) is 4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccc(SN(C)C)cc3)n[nH]2)c1.
What is the InChIKey of 4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The InChIKey is XQBXILUPQLDHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6S/c1-17-12-18(15-26)4-9-23(17)20-10-11-27-25(13-20)28-16-21-14-24(30-29-21)19-5-7-22(8-6-19)32-31(2)3/h4-14H,16H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile?
4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile has a molecular weight of 440.58 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile is sourced from PubChem (CID 143979737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).