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

C21H16BrN5S — CID 68626115

IUPAC4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(N(C)c2n[nH]c(-c3cccs3)c2Br)c1
InChIInChI=1S/C21H16BrN5S/c1-13-10-14(12-23)5-6-16(13)15-7-8-24-18(11-15)27(2)21-19(22)20(25-26-21)17-4-3-9-28-17/h3-11H,1-2H3,(H,25,26)
InChIKeyZKBNVXRRQMPRQA-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.91
Rot. Bonds4

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

4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile (PubChem CID 68626115) has the molecular formula C21H16BrN5S and a molecular weight of 450.37 g/mol. Its IUPAC name is 4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile
PubChem CID68626115
Molecular FormulaC21H16BrN5S
Molecular Weight450.37 g/mol
Exact Mass449.03
IUPAC Name4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(N(C)c2n[nH]c(-c3cccs3)c2Br)c1
InChIInChI=1S/C21H16BrN5S/c1-13-10-14(12-23)5-6-16(13)15-7-8-24-18(11-15)27(2)21-19(22)20(25-26-21)17-4-3-9-28-17/h3-11H,1-2H3,(H,25,26)
InChIKeyZKBNVXRRQMPRQA-UHFFFAOYSA-N
XLogP5.91
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile (CID 68626115) is 4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccnc(N(C)c2n[nH]c(-c3cccs3)c2Br)c1.
What is the InChIKey of 4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The InChIKey is ZKBNVXRRQMPRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5S/c1-13-10-14(12-23)5-6-16(13)15-7-8-24-18(11-15)27(2)21-19(22)20(25-26-21)17-4-3-9-28-17/h3-11H,1-2H3,(H,25,26).
What are the key properties of 4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile?
4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile has a molecular weight of 450.37 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile is sourced from PubChem (CID 68626115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).